2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

C25H21ClN4O3S — CID 135628104

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCC/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-2-21(16-7-13-19(31)14-8-16)28-29-23(32)15-34-25-27-22-6-4-3-5-20(22)24(33)30(25)18-11-9-17(26)10-12-18/h3-14,31H,2,15H2,1H3,(H,29,32)/b28-21+
InChIKeyFFDZVKCTIFDDTI-SGWCAAJKSA-N
MW492.99 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 135628104) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
PubChem CID135628104
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCC/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-2-21(16-7-13-19(31)14-8-16)28-29-23(32)15-34-25-27-22-6-4-3-5-20(22)24(33)30(25)18-11-9-17(26)10-12-18/h3-14,31H,2,15H2,1H3,(H,29,32)/b28-21+
InChIKeyFFDZVKCTIFDDTI-SGWCAAJKSA-N
XLogP4.77
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6078138
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5157972
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6880129
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6879273

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 135628104) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is CC/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
The InChIKey is FFDZVKCTIFDDTI-SGWCAAJKSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-2-21(16-7-13-19(31)14-8-16)28-29-23(32)15-34-25-27-22-6-4-3-5-20(22)24(33)30(25)18-11-9-17(26)10-12-18/h3-14,31H,2,15H2,1H3,(H,29,32)/b28-21+.
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 135628104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).