N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H23ClN4O3S — CID 5175474

IUPACN-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23ClN4O3S/c1-3-34-19-14-12-18(13-15-19)31-25(33)21-9-5-7-11-23(21)28-26(31)35-16-24(32)30-29-17(2)20-8-4-6-10-22(20)27/h4-15H,3,16H2,1-2H3,(H,30,32)
InChIKeyUKIWYFUARKJBQC-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.07
Rot. Bonds8

About N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5175474) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5175474
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23ClN4O3S/c1-3-34-19-14-12-18(13-15-19)31-25(33)21-9-5-7-11-23(21)28-26(31)35-16-24(32)30-29-17(2)20-8-4-6-10-22(20)27/h4-15H,3,16H2,1-2H3,(H,30,32)
InChIKeyUKIWYFUARKJBQC-UHFFFAOYSA-N
XLogP5.07
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.07
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-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1400610
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5169699
[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6078138
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
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5172121
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
N-(dicyclopropylmethyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31016263

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5175474) is N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccccc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is UKIWYFUARKJBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-3-34-19-14-12-18(13-15-19)31-25(33)21-9-5-7-11-23(21)28-26(31)35-16-24(32)30-29-17(2)20-8-4-6-10-22(20)27/h4-15H,3,16H2,1-2H3,(H,30,32).
What are the key properties of N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 507.02 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5175474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).