sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one

C76H71BrCl2N5NaO14S4 — CID 157271178

IUPACsodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one
SMILESCOc1cccc(C)c1CC(=S)CC(=O)c1ccccc1.COc1cccc(C)c1N.COc1cccc(OC)c1CC(N)=S.COc1cccc(OC)c1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.C[O-].O=C(CBr)c1cc2cccc(Cl)c2oc1=O.O=C(N=C=S)c1ccccc1.[Na+]
InChIInChI=1S/C20H15ClN2O4S.C18H18O2S.C11H6BrClO3.C10H13NO2S.C8H5NOS.C8H11NO.CH3O.Na/c1-25-15-7-4-8-16(26-2)17(15)23-20-22-14(10-28-20)12-9-11-5-3-6-13(21)18(11)27-19(12)24;1-13-7-6-10-18(20-2)16(13)11-15(21)12-17(19)14-8-4-3-5-9-14;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-12-8-4-3-5-9(13-2)7(8)6-10(11)14;10-8(9-6-11)7-4-2-1-3-5-7;1-6-4-3-5-7(10-2)8(6)9;1-2;/h3-10H,1-2H3,(H,22,23);3-10H,11-12H2,1-2H3;1-4H,5H2;3-5H,6H2,1-2H3,(H2,11,14);1-5H;3-5H,9H2,1-2H3;1H3;/q;;;;;;-1;+1
InChIKeyAYODJMHMAPUBAN-UHFFFAOYSA-N
MW1580.49 g/mol
LogP13.57
Rot. Bonds19

About sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one

sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one (PubChem CID 157271178) has the molecular formula C76H71BrCl2N5NaO14S4 and a molecular weight of 1580.49 g/mol. Its IUPAC name is sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one.

Molecular Properties

Compound Namesodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one
PubChem CID157271178
Molecular FormulaC76H71BrCl2N5NaO14S4
Molecular Weight1580.49 g/mol
Exact Mass1577.23
IUPAC Namesodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one
SMILESCOc1cccc(C)c1CC(=S)CC(=O)c1ccccc1.COc1cccc(C)c1N.COc1cccc(OC)c1CC(N)=S.COc1cccc(OC)c1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.C[O-].O=C(CBr)c1cc2cccc(Cl)c2oc1=O.O=C(N=C=S)c1ccccc1.[Na+]
InChIInChI=1S/C20H15ClN2O4S.C18H18O2S.C11H6BrClO3.C10H13NO2S.C8H5NOS.C8H11NO.CH3O.Na/c1-25-15-7-4-8-16(26-2)17(15)23-20-22-14(10-28-20)12-9-11-5-3-6-13(21)18(11)27-19(12)24;1-13-7-6-10-18(20-2)16(13)11-15(21)12-17(19)14-8-4-3-5-9-14;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-12-8-4-3-5-9(13-2)7(8)6-10(11)14;10-8(9-6-11)7-4-2-1-3-5-7;1-6-4-3-5-7(10-2)8(6)9;1-2;/h3-10H,1-2H3,(H,22,23);3-10H,11-12H2,1-2H3;1-4H,5H2;3-5H,6H2,1-2H3,(H2,11,14);1-5H;3-5H,9H2,1-2H3;1H3;/q;;;;;;-1;+1
InChIKeyAYODJMHMAPUBAN-UHFFFAOYSA-N
XLogP13.57
TPSA279.39 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.49
LogP ≤ 513.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one?
The IUPAC name of sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one (CID 157271178) is sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one.
What is the SMILES notation for sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one?
The canonical SMILES for sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one is COc1cccc(C)c1CC(=S)CC(=O)c1ccccc1.COc1cccc(C)c1N.COc1cccc(OC)c1CC(N)=S.COc1cccc(OC)c1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.C[O-].O=C(CBr)c1cc2cccc(Cl)c2oc1=O.O=C(N=C=S)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one?
The InChIKey is AYODJMHMAPUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S.C18H18O2S.C11H6BrClO3.C10H13NO2S.C8H5NOS.C8H11NO.CH3O.Na/c1-25-15-7-4-8-16(26-2)17(15)23-20-22-14(10-28-20)12-9-11-5-3-6-13(21)18(11)27-19(12)24;1-13-7-6-10-18(20-2)16(13)11-15(21)12-17(19)14-8-4-3-5-9-14;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-12-8-4-3-5-9(13-2)7(8)6-10(11)14;10-8(9-6-11)7-4-2-1-3-5-7;1-6-4-3-5-7(10-2)8(6)9;1-2;/h3-10H,1-2H3,(H,22,23);3-10H,11-12H2,1-2H3;1-4H,5H2;3-5H,6H2,1-2H3,(H2,11,14);1-5H;3-5H,9H2,1-2H3;1H3;/q;;;;;;-1;+1.
What are the key properties of sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one?
sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one has a molecular weight of 1580.49 g/mol, XLogP of 13.57, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2,6-dimethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one;2-(2,6-dimethoxyphenyl)ethanethioamide;methanolate;2-methoxy-6-methylaniline;4-(2-methoxy-6-methylphenyl)-1-phenyl-3-sulfanylidenebutan-1-one is sourced from PubChem (CID 157271178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).