bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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

C104H92N12O17S6 — CID 158292503

About bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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

bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 158292503) has the molecular formula C104H92N12O17S6 and a molecular weight of 1974.35 g/mol. Its IUPAC name is bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 Name: bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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: 158292503
• Molecular Formula: C104H92N12O17S6
• Molecular Weight: 1974.35 g/mol
• Exact Mass: 1972.50
• IUPAC Name: bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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
• SMILES: C#CCOc1ccc(/C=C/C(=O)n2c(=S)oc3cnccc32)cc1C.COc1cc(/C=C/S(=O)(=O)n2c(=O)sc3cnccc32)cc(C)c1C.COc1cc(/C=C/S(=O)(=O)n2c(=S)sc3ccncc32)cc(C)c1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ncccc32)cc1C
• InChI: InChI=1S/C19H14N2O3S.C17H16N2O4S2.C17H16N2O3S3.C17H14N2O3.2C17H16N2O2/c1-3-10-23-16-6-4-14(11-13(16)2)5-7-18(22)21-15-8-9-20-12-17(15)24-19(21)25;1-11-8-13(9-15(23-3)12(11)2)5-7-25(21,22)19-14-4-6-18-10-16(14)24-17(19)20;1-11-8-13(9-15(22-3)12(11)2)5-7-25(20,21)19-14-10-18-6-4-16(14)24-17(19)23;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;2*4-10H,1-3H3;3-10H,1-2H3;2*3-10H,11H2,1-2H3/b3*7-5+;8-7+;2*6-5+
• InChIKey: GLNKKXSFPZUWOJ-QYCVPLHTSA-N
• XLogP: 20.42
• TPSA: 346.67 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.35
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 158292503) is bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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(=O)n2c(=S)oc3cnccc32)cc1C.COc1cc(/C=C/S(=O)(=O)n2c(=O)sc3cnccc32)cc(C)c1C.COc1cc(/C=C/S(=O)(=O)n2c(=S)sc3ccncc32)cc(C)c1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)N2COc3cnccc32)cc1C.Cc1ccc(/C=C/C(=O)n2c(=O)oc3ncccc32)cc1C.

What is the InChIKey of bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 GLNKKXSFPZUWOJ-QYCVPLHTSA-N. The full InChI is InChI=1S/C19H14N2O3S.C17H16N2O4S2.C17H16N2O3S3.C17H14N2O3.2C17H16N2O2/c1-3-10-23-16-6-4-14(11-13(16)2)5-7-18(22)21-15-8-9-20-12-17(15)24-19(21)25;1-11-8-13(9-15(23-3)12(11)2)5-7-25(21,22)19-14-4-6-18-10-16(14)24-17(19)20;1-11-8-13(9-15(22-3)12(11)2)5-7-25(20,21)19-14-10-18-6-4-16(14)24-17(19)23;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;2*4-10H,1-3H3;3-10H,1-2H3;2*3-10H,11H2,1-2H3/b3*7-5+;8-7+;2*6-5+.

What are the key properties of bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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?

bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 1974.35 g/mol, XLogP of 20.42, 18 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-3-(3,4-dimethylphenyl)-1-(2H-[1,3]oxazolo[5,4-c]pyridin-1-yl)prop-2-en-1-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]thiazolo[4,5-c]pyridine-2-thione;1-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]sulfonyl-[1,3]thiazolo[5,4-c]pyridin-2-one;(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 158292503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).