3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one

C183H159N17O26S8 — CID 157388461

IUPAC3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)n2c(=S)oc3ccccc32)cc1C.C#CCOc1ccc(/C=C/C(=O)n2c(=S)oc3cnccc32)cc1C.COc1cc(/C=C/S(=O)(=O)n2c(=O)sc3ccccc32)cc(C)c1C.COc1cc(/C=C/S(=O)(=O)n2c(=S)sc3ccccc32)cc(C)c1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ccccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ncccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=O)[nH]c3ccccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=S)[nH]c3ccccc32)cc1C
InChIInChI=1S/C21H14N2O3S.C19H14N2O3S.C19H18N2O2.C19H18N2OS.C18H17NO4S2.C18H17NO3S3.C18H15NO3.C17H14N2O3.2C17H16N2O2/c1-3-10-25-18-9-8-15(11-14(18)2)12-16(13-22)20(24)23-17-6-4-5-7-19(17)26-21(23)27;1-3-10-23-16-6-4-14(11-13(16)2)5-7-18(22)21-15-8-9-20-12-17(15)24-19(21)25;2*1-11-7-8-13(9-12(11)2)14-10-15(14)18(22)21-17-6-4-3-5-16(17)20-19(21)23;1-12-10-14(11-16(23-3)13(12)2)8-9-25(21,22)19-15-6-4-5-7-17(15)24-18(19)20;1-12-10-14(11-16(22-3)13(12)2)8-9-25(20,21)19-15-6-4-5-7-17(15)24-18(19)23;1-12-7-8-14(11-13(12)2)9-10-17(20)19-15-5-3-4-6-16(15)22-18(19)21;1-11-5-6-13(10-12(11)2)7-8-15(20)19-14-4-3-9-18-16(14)22-17(19)21;2*1-12-3-4-14(9-13(12)2)5-6-17(20)19-11-21-16-10-18-8-7-15(16)19/h1,4-9,11-12H,10H2,2H3;1,4-9,11-12H,10H2,2H3;2*3-9,14-15H,10H2,1-2H3,(H,20,23);2*4-11H,1-3H3;3-11H,1-2H3;3-10H,1-2H3;2*3-10H,11H2,1-2H3/b16-12+;7-5+;;;2*9-8+;10-9+;8-7+;2*6-5+
InChIKeyBLSGFGWGADBCMG-JYMMMDDJSA-N
MW3268.91 g/mol
LogP37.87
Rot. Bonds28

About 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one

3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one (PubChem CID 157388461) has the molecular formula C183H159N17O26S8 and a molecular weight of 3268.91 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one
PubChem CID157388461
Molecular FormulaC183H159N17O26S8
Molecular Weight3268.91 g/mol
Exact Mass3265.94
IUPAC Name3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)n2c(=S)oc3ccccc32)cc1C.C#CCOc1ccc(/C=C/C(=O)n2c(=S)oc3cnccc32)cc1C.COc1cc(/C=C/S(=O)(=O)n2c(=O)sc3ccccc32)cc(C)c1C.COc1cc(/C=C/S(=O)(=O)n2c(=S)sc3ccccc32)cc(C)c1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ccccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ncccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=O)[nH]c3ccccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=S)[nH]c3ccccc32)cc1C
InChIInChI=1S/C21H14N2O3S.C19H14N2O3S.C19H18N2O2.C19H18N2OS.C18H17NO4S2.C18H17NO3S3.C18H15NO3.C17H14N2O3.2C17H16N2O2/c1-3-10-25-18-9-8-15(11-14(18)2)12-16(13-22)20(24)23-17-6-4-5-7-19(17)26-21(23)27;1-3-10-23-16-6-4-14(11-13(16)2)5-7-18(22)21-15-8-9-20-12-17(15)24-19(21)25;2*1-11-7-8-13(9-12(11)2)14-10-15(14)18(22)21-17-6-4-3-5-16(17)20-19(21)23;1-12-10-14(11-16(23-3)13(12)2)8-9-25(21,22)19-15-6-4-5-7-17(15)24-18(19)20;1-12-10-14(11-16(22-3)13(12)2)8-9-25(20,21)19-15-6-4-5-7-17(15)24-18(19)23;1-12-7-8-14(11-13(12)2)9-10-17(20)19-15-5-3-4-6-16(15)22-18(19)21;1-11-5-6-13(10-12(11)2)7-8-15(20)19-14-4-3-9-18-16(14)22-17(19)21;2*1-12-3-4-14(9-13(12)2)5-6-17(20)19-11-21-16-10-18-8-7-15(16)19/h1,4-9,11-12H,10H2,2H3;1,4-9,11-12H,10H2,2H3;2*3-9,14-15H,10H2,1-2H3,(H,20,23);2*4-11H,1-3H3;3-11H,1-2H3;3-10H,1-2H3;2*3-10H,11H2,1-2H3/b16-12+;7-5+;;;2*9-8+;10-9+;8-7+;2*6-5+
InChIKeyBLSGFGWGADBCMG-JYMMMDDJSA-N
XLogP37.87
TPSA533.91 Ų
H-Bond Donors2
H-Bond Acceptors45
Rotatable Bonds28
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003268.91
LogP ≤ 537.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one (CID 157388461) is 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one is C#CCOc1ccc(/C=C(\C#N)C(=O)n2c(=S)oc3ccccc32)cc1C.C#CCOc1ccc(/C=C/C(=O)n2c(=S)oc3cnccc32)cc1C.COc1cc(/C=C/S(=O)(=O)n2c(=O)sc3ccccc32)cc(C)c1C.COc1cc(/C=C/S(=O)(=O)n2c(=S)sc3ccccc32)cc(C)c1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ccccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ncccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=O)[nH]c3ccccc32)cc1C.Cc1ccc(C2CC2C(=O)n2c(=S)[nH]c3ccccc32)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one?
The InChIKey is BLSGFGWGADBCMG-JYMMMDDJSA-N. The full InChI is InChI=1S/C21H14N2O3S.C19H14N2O3S.C19H18N2O2.C19H18N2OS.C18H17NO4S2.C18H17NO3S3.C18H15NO3.C17H14N2O3.2C17H16N2O2/c1-3-10-25-18-9-8-15(11-14(18)2)12-16(13-22)20(24)23-17-6-4-5-7-19(17)26-21(23)27;1-3-10-23-16-6-4-14(11-13(16)2)5-7-18(22)21-15-8-9-20-12-17(15)24-19(21)25;2*1-11-7-8-13(9-12(11)2)14-10-15(14)18(22)21-17-6-4-3-5-16(17)20-19(21)23;1-12-10-14(11-16(23-3)13(12)2)8-9-25(21,22)19-15-6-4-5-7-17(15)24-18(19)20;1-12-10-14(11-16(22-3)13(12)2)8-9-25(20,21)19-15-6-4-5-7-17(15)24-18(19)23;1-12-7-8-14(11-13(12)2)9-10-17(20)19-15-5-3-4-6-16(15)22-18(19)21;1-11-5-6-13(10-12(11)2)7-8-15(20)19-14-4-3-9-18-16(14)22-17(19)21;2*1-12-3-4-14(9-13(12)2)5-6-17(20)19-11-21-16-10-18-8-7-15(16)19/h1,4-9,11-12H,10H2,2H3;1,4-9,11-12H,10H2,2H3;2*3-9,14-15H,10H2,1-2H3,(H,20,23);2*4-11H,1-3H3;3-11H,1-2H3;3-10H,1-2H3;2*3-10H,11H2,1-2H3/b16-12+;7-5+;;;2*9-8+;10-9+;8-7+;2*6-5+.
What are the key properties of 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one?
3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one has a molecular weight of 3268.91 g/mol, XLogP of 37.87, 28 rotatable bonds, 2 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1H-benzimidazol-2-one;[2-(3,4-dimethylphenyl)cyclopropyl]-(2-sulfanylidene-3H-benzimidazol-1-yl)methanone;bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one);3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one;1-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]-[1,3]oxazolo[5,4-b]pyridin-2-one;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazole-2-thione;3-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-1,3-benzothiazol-2-one;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-2-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)prop-2-enenitrile;(E)-3-(3-methyl-4-prop-2-ynoxyphenyl)-1-(2-sulfanylidene-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 157388461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).