sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide

C80H79BrCl2N5NaO12S4 — CID 159655678

IUPACsodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide
SMILESCC(C)Oc1ccccc1CC(=S)CC(=O)c1ccccc1.CC(C)Oc1ccccc1CC(N)=S.CC(C)Oc1ccccc1N.CC(C)Oc1ccccc1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.C[O-].O=C(CBr)c1cc2cccc(Cl)c2oc1=O.O=C(N=C=S)c1ccccc1.[Na+]
InChIInChI=1S/C21H17ClN2O3S.C19H20O2S.C11H6BrClO3.C11H15NOS.C9H13NO.C8H5NOS.CH3O.Na/c1-12(2)26-18-9-4-3-8-16(18)23-21-24-17(11-28-21)14-10-13-6-5-7-15(22)19(13)27-20(14)25;1-14(2)21-19-11-7-6-10-16(19)12-17(22)13-18(20)15-8-4-3-5-9-15;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-8(2)13-10-6-4-3-5-9(10)7-11(12)14;1-7(2)11-9-6-4-3-5-8(9)10;10-8(9-6-11)7-4-2-1-3-5-7;1-2;/h3-12H,1-2H3,(H,23,24);3-11,14H,12-13H2,1-2H3;1-4H,5H2;3-6,8H,7H2,1-2H3,(H2,12,14);3-7H,10H2,1-2H3;1-5H;1H3;/q;;;;;;-1;+1
InChIKeyMSDIAPDWGBVDNH-UHFFFAOYSA-N
MW1604.60 g/mol
LogP16.05
Rot. Bonds21

About sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide

sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide (PubChem CID 159655678) has the molecular formula C80H79BrCl2N5NaO12S4 and a molecular weight of 1604.60 g/mol. Its IUPAC name is sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide.

Molecular Properties

Compound Namesodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide
PubChem CID159655678
Molecular FormulaC80H79BrCl2N5NaO12S4
Molecular Weight1604.60 g/mol
Exact Mass1601.31
IUPAC Namesodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide
SMILESCC(C)Oc1ccccc1CC(=S)CC(=O)c1ccccc1.CC(C)Oc1ccccc1CC(N)=S.CC(C)Oc1ccccc1N.CC(C)Oc1ccccc1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.C[O-].O=C(CBr)c1cc2cccc(Cl)c2oc1=O.O=C(N=C=S)c1ccccc1.[Na+]
InChIInChI=1S/C21H17ClN2O3S.C19H20O2S.C11H6BrClO3.C11H15NOS.C9H13NO.C8H5NOS.CH3O.Na/c1-12(2)26-18-9-4-3-8-16(18)23-21-24-17(11-28-21)14-10-13-6-5-7-15(22)19(13)27-20(14)25;1-14(2)21-19-11-7-6-10-16(19)12-17(22)13-18(20)15-8-4-3-5-9-15;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-8(2)13-10-6-4-3-5-9(10)7-11(12)14;1-7(2)11-9-6-4-3-5-8(9)10;10-8(9-6-11)7-4-2-1-3-5-7;1-2;/h3-12H,1-2H3,(H,23,24);3-11,14H,12-13H2,1-2H3;1-4H,5H2;3-6,8H,7H2,1-2H3,(H2,12,14);3-7H,10H2,1-2H3;1-5H;1H3;/q;;;;;;-1;+1
InChIKeyMSDIAPDWGBVDNH-UHFFFAOYSA-N
XLogP16.05
TPSA260.93 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.60
LogP ≤ 516.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide 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-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide?
The IUPAC name of sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide (CID 159655678) is sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide.
What is the SMILES notation for sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide?
The canonical SMILES for sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide is CC(C)Oc1ccccc1CC(=S)CC(=O)c1ccccc1.CC(C)Oc1ccccc1CC(N)=S.CC(C)Oc1ccccc1N.CC(C)Oc1ccccc1Nc1nc(-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-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide?
The InChIKey is MSDIAPDWGBVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S.C19H20O2S.C11H6BrClO3.C11H15NOS.C9H13NO.C8H5NOS.CH3O.Na/c1-12(2)26-18-9-4-3-8-16(18)23-21-24-17(11-28-21)14-10-13-6-5-7-15(22)19(13)27-20(14)25;1-14(2)21-19-11-7-6-10-16(19)12-17(22)13-18(20)15-8-4-3-5-9-15;12-5-9(14)7-4-6-2-1-3-8(13)10(6)16-11(7)15;1-8(2)13-10-6-4-3-5-9(10)7-11(12)14;1-7(2)11-9-6-4-3-5-8(9)10;10-8(9-6-11)7-4-2-1-3-5-7;1-2;/h3-12H,1-2H3,(H,23,24);3-11,14H,12-13H2,1-2H3;1-4H,5H2;3-6,8H,7H2,1-2H3,(H2,12,14);3-7H,10H2,1-2H3;1-5H;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-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide?
sodium;benzoyl isothiocyanate;3-(2-bromoacetyl)-8-chlorochromen-2-one;8-chloro-3-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide has a molecular weight of 1604.60 g/mol, XLogP of 16.05, 21 rotatable bonds, 3 hydrogen bond donors, and 19 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-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one;methanolate;1-phenyl-4-(2-propan-2-yloxyphenyl)-3-sulfanylidenebutan-1-one;2-propan-2-yloxyaniline;2-(2-propan-2-yloxyphenyl)ethanethioamide is sourced from PubChem (CID 159655678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).