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

C62H69IN6O7S — CID 158625832

IUPAC3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide
SMILESC#CCN(c1ccc(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.I.Nc1cccc(O)c1
InChIInChI=1S/C22H18N2O2S.C13H15NO2.C12H15NO.C9H13NO.C6H7NO.HI/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;1-4-7-14(10(2)3)12-6-5-11(9-15)13(16)8-12;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;7-5-2-1-3-6(8)4-5;/h1,5-10,12-14H,11H2,2-3H3;1,5-6,8-10,16H,7H2,2-3H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3;1-4,8H,7H2;1H
InChIKeyPLAOWESADMXMCA-UHFFFAOYSA-N
MW1169.24 g/mol
LogP13.02
Rot. Bonds13

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

3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide (PubChem CID 158625832) has the molecular formula C62H69IN6O7S and a molecular weight of 1169.24 g/mol. Its IUPAC name is 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide.

Molecular Properties

Compound Name3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide
PubChem CID158625832
Molecular FormulaC62H69IN6O7S
Molecular Weight1169.24 g/mol
Exact Mass1168.40
IUPAC Name3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide
SMILESC#CCN(c1ccc(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.I.Nc1cccc(O)c1
InChIInChI=1S/C22H18N2O2S.C13H15NO2.C12H15NO.C9H13NO.C6H7NO.HI/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;1-4-7-14(10(2)3)12-6-5-11(9-15)13(16)8-12;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;7-5-2-1-3-6(8)4-5;/h1,5-10,12-14H,11H2,2-3H3;1,5-6,8-10,16H,7H2,2-3H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3;1-4,8H,7H2;1H
InChIKeyPLAOWESADMXMCA-UHFFFAOYSA-N
XLogP13.02
TPSA188.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.24
LogP ≤ 513.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

Benzoic acid 2-benzothiazol-2-yl-5-benzoylamino-phenyl ester
CID 3120642
N-[(5S,6R,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54632268
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-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54632282
N-[(5R,6S,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54632333
N-[(5S,6R,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
CID 54632390
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
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
Ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 15165204

Frequently Asked Questions

What is the IUPAC name of 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide?
The IUPAC name of 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide (CID 158625832) is 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide.
What is the SMILES notation for 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide?
The canonical SMILES for 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide is C#CCN(c1ccc(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.I.Nc1cccc(O)c1.
What is the InChIKey of 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide?
The InChIKey is PLAOWESADMXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S.C13H15NO2.C12H15NO.C9H13NO.C6H7NO.HI/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;1-4-7-14(10(2)3)12-6-5-11(9-15)13(16)8-12;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;7-5-2-1-3-6(8)4-5;/h1,5-10,12-14H,11H2,2-3H3;1,5-6,8-10,16H,7H2,2-3H3;1,5-7,9-10,14H,8H2,2-3H3;3-7,10-11H,1-2H3;1-4,8H,7H2;1H.
What are the key properties of 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide?
3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide has a molecular weight of 1169.24 g/mol, XLogP of 13.02, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminophenol;3-(1,3-benzothiazol-2-yl)-7-[propan-2-yl(prop-2-ynyl)amino]chromen-2-one;2-hydroxy-4-[propan-2-yl(prop-2-ynyl)amino]benzaldehyde;3-(propan-2-ylamino)phenol;3-[propan-2-yl(prop-2-ynyl)amino]phenol;hydroiodide is sourced from PubChem (CID 158625832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).