N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H17ClN4O2S — CID 6878774

IUPACN-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)28-22(30)19-8-4-5-9-20(19)26-23(28)31-15-21(29)27-25-14-16-6-2-1-3-7-16/h1-14H,15H2,(H,27,29)/b25-14+
InChIKeyJLVHXYDUHJWDEU-AFUMVMLFSA-N
MW448.94 g/mol
LogP4.28
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6878774) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6878774
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC NameN-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIInChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)28-22(30)19-8-4-5-9-20(19)26-23(28)31-15-21(29)27-25-14-16-6-2-1-3-7-16/h1-14H,15H2,(H,27,29)/b25-14+
InChIKeyJLVHXYDUHJWDEU-AFUMVMLFSA-N
XLogP4.28
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(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
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
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-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3351787
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6880037
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6879273
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879407
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6878774) is N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is JLVHXYDUHJWDEU-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)28-22(30)19-8-4-5-9-20(19)26-23(28)31-15-21(29)27-25-14-16-6-2-1-3-7-16/h1-14H,15H2,(H,27,29)/b25-14+.
What are the key properties of N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 448.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6878774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).