2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

C32H27N5O4S — CID 162644201

IUPAC2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27N5O4S/c1-20-11-17-24(18-12-20)37-31(41)25-7-3-5-9-27(25)34-32(37)42-19-29(39)33-23-15-13-22(14-16-23)21(2)35-36-30(40)26-8-4-6-10-28(26)38/h3-18,38H,19H2,1-2H3,(H,33,39)(H,36,40)/b35-21+
InChIKeyPDDYILYYEQRBKS-XICOUIIWSA-N
MW577.67 g/mol
LogP5.28
Rot. Bonds8

About 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (PubChem CID 162644201) has the molecular formula C32H27N5O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
PubChem CID162644201
Molecular FormulaC32H27N5O4S
Molecular Weight577.67 g/mol
Exact Mass577.18
IUPAC Name2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27N5O4S/c1-20-11-17-24(18-12-20)37-31(41)25-7-3-5-9-27(25)34-32(37)42-19-29(39)33-23-15-13-22(14-16-23)21(2)35-36-30(40)26-8-4-6-10-28(26)38/h3-18,38H,19H2,1-2H3,(H,33,39)(H,36,40)/b35-21+
InChIKeyPDDYILYYEQRBKS-XICOUIIWSA-N
XLogP5.28
TPSA125.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 162651856
2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 177374026
N-[(5Z)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylene]-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 72697373
N-[(E)-(2-hydroxyphenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 135491383
N-[(5E)-2-(4-fluorophenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 177456638
N-[(1Z)-2-(3-hydroxyphenyl)-1-azaprop-1-enyl]-2-[3-(4-methoxyphenyl)-4-oxo(3-h ydroquinazolin-2-ylthio)]acetamide
CID 6262043
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136718173
N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1187832
N'-(3-Hydroxybenzylidene)-2-((4-oxo-3-(p-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetohydrazide
CID 1384930
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1385562
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1386063
N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1386216

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (CID 162644201) is 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?
The InChIKey is PDDYILYYEQRBKS-XICOUIIWSA-N. The full InChI is InChI=1S/C32H27N5O4S/c1-20-11-17-24(18-12-20)37-31(41)25-7-3-5-9-27(25)34-32(37)42-19-29(39)33-23-15-13-22(14-16-23)21(2)35-36-30(40)26-8-4-6-10-28(26)38/h3-18,38H,19H2,1-2H3,(H,33,39)(H,36,40)/b35-21+.
What are the key properties of 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?
2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide has a molecular weight of 577.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 162644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).