3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol

C57H63N5O6S — CID 158192955

IUPAC3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol
SMILESC#CCN(c1ccc(C(C)=O)c(O)c1)C(C)C.C#CCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)C(C)C.C#CCN(c1cccc(O)c1)C(C)C.CC(C)Nc1cccc(O)c1
InChIInChI=1S/C22H18N2O2S.C14H17NO2.C12H15NO.C9H13NO/c1-4-11-24(14(2)3)16-10-9-15-12-17(22(25)26-19(15)13-16)21-23-18-7-5-6-8-20(18)27-21;1-5-8-15(10(2)3)12-6-7-13(11(4)16)14(17)9-12;1-4-8-13(10(2)3)11-6-5-7-12(14)9-11;1-7(2)10-8-4-3-5-9(11)6-8/h1,5-10,12-14H,11H2,2-3H3;1,6-7,9-10,17H,8H2,2-4H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3
InChIKeyFZZJSWJUNHTJDK-UHFFFAOYSA-N
MW946.23 g/mol
LogP11.81
Rot. Bonds13

About 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol

3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol (PubChem CID 158192955) has the molecular formula C57H63N5O6S and a molecular weight of 946.23 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol
PubChem CID158192955
Molecular FormulaC57H63N5O6S
Molecular Weight946.23 g/mol
Exact Mass945.45
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol
SMILESC#CCN(c1ccc(C(C)=O)c(O)c1)C(C)C.C#CCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)C(C)C.C#CCN(c1cccc(O)c1)C(C)C.CC(C)Nc1cccc(O)c1
InChIInChI=1S/C22H18N2O2S.C14H17NO2.C12H15NO.C9H13NO/c1-4-11-24(14(2)3)16-10-9-15-12-17(22(25)26-19(15)13-16)21-23-18-7-5-6-8-20(18)27-21;1-5-8-15(10(2)3)12-6-7-13(11(4)16)14(17)9-12;1-4-8-13(10(2)3)11-6-5-7-12(14)9-11;1-7(2)10-8-4-3-5-9(11)6-8/h1,5-10,12-14H,11H2,2-3H3;1,6-7,9-10,17H,8H2,2-4H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3
InChIKeyFZZJSWJUNHTJDK-UHFFFAOYSA-N
XLogP11.81
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.23
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol with MolForge

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

Launch Full Analysis

Related Compounds

Benzoic acid 2-benzothiazol-2-yl-5-benzoylamino-phenyl ester
CID 3120642
N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide
CID 54636788
N-(4-(benzo[d]thiazol-2-yl)-3-hydroxyphenyl)-4-oxo-4H-chromene-2-carboxamide
CID 4408087
4-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 157617564
7-Amino-3-(1,3-benzothiazol-2-yl)chromen-2-one;7-amino-4-methylchromen-2-one;2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid;7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-4-methylchromen-2-one;7-(dimethylamino)-4-methylchromen-2-one;2-(2-methylprop-2-enoyloxy)ethyl 7-amino-2-oxochromene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
CID 158487857
3-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoic acid;tert-butyl 3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 160910147
4-[[3-(1,3-Benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoic acid;tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]amino]butanoate;deuterioethane;2,2,2-trifluoroacetic acid
CID 163597776
2-[4-(1,3-Benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 137247263
2-(4-Acetylphenylamino)-3-((4-acetylphenylimino)-methyl)-6-(benzo[d]thiazol-2-yl)-2,3-dihydrochromen-4-one
CID 138374142
Methyl-4-(((6-(benzo[d]thiazol-2-yl)-2-((4-(methoxy-carbonyl)phenyl)amino)-4-oxochroman-3-yl)methylene)amino)benzoate
CID 138374146
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide
CID 135452029
3-(2-Benzothiazolyl)-7-(diethylamino)coumarin-4-carboxylic acid
CID 3362329

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol (CID 158192955) is 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol is C#CCN(c1ccc(C(C)=O)c(O)c1)C(C)C.C#CCN(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)C(C)C.C#CCN(c1cccc(O)c1)C(C)C.CC(C)Nc1cccc(O)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol?
The InChIKey is FZZJSWJUNHTJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S.C14H17NO2.C12H15NO.C9H13NO/c1-4-11-24(14(2)3)16-10-9-15-12-17(22(25)26-19(15)13-16)21-23-18-7-5-6-8-20(18)27-21;1-5-8-15(10(2)3)12-6-7-13(11(4)16)14(17)9-12;1-4-8-13(10(2)3)11-6-5-7-12(14)9-11;1-7(2)10-8-4-3-5-9(11)6-8/h1,5-10,12-14H,11H2,2-3H3;1,6-7,9-10,17H,8H2,2-4H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol?
3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol has a molecular weight of 946.23 g/mol, XLogP of 11.81, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;1-[2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]phenyl]ethanone;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol is sourced from PubChem (CID 158192955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).