N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H21ClN4O3S — CID 5169699

IUPACN-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-2-33-19-13-11-18(12-14-19)30-24(32)20-8-4-6-10-22(20)28-25(30)34-16-23(31)29-27-15-17-7-3-5-9-21(17)26/h3-15H,2,16H2,1H3,(H,29,31)
InChIKeyBALULCALDUTUJG-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.68
Rot. Bonds8

About N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5169699) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5169699
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-2-33-19-13-11-18(12-14-19)30-24(32)20-8-4-6-10-22(20)28-25(30)34-16-23(31)29-27-15-17-7-3-5-9-21(17)26/h3-15H,2,16H2,1H3,(H,29,31)
InChIKeyBALULCALDUTUJG-UHFFFAOYSA-N
XLogP4.68
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135752064
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5172120
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873
N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5175474
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5172121
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-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3760430

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5169699) is N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BALULCALDUTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-2-33-19-13-11-18(12-14-19)30-24(32)20-8-4-6-10-22(20)28-25(30)34-16-23(31)29-27-15-17-7-3-5-9-21(17)26/h3-15H,2,16H2,1H3,(H,29,31).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 492.99 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5169699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).