N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18ClN5O5S — CID 6868061

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18ClN5O5S/c1-35-17-9-7-16(8-10-17)29-23(32)18-4-2-3-5-20(18)27-24(29)36-14-22(31)28-26-13-15-6-11-19(25)21(12-15)30(33)34/h2-13H,14H2,1H3,(H,28,31)/b26-13+
InChIKeyIWRRPXJCCFIDSM-LGJNPRDNSA-N
MW523.96 g/mol
LogP4.20
Rot. Bonds8

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6868061) has the molecular formula C24H18ClN5O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6868061
Molecular FormulaC24H18ClN5O5S
Molecular Weight523.96 g/mol
Exact Mass523.07
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18ClN5O5S/c1-35-17-9-7-16(8-10-17)29-23(32)18-4-2-3-5-20(18)27-24(29)36-14-22(31)28-26-13-15-6-11-19(25)21(12-15)30(33)34/h2-13H,14H2,1H3,(H,28,31)/b26-13+
InChIKeyIWRRPXJCCFIDSM-LGJNPRDNSA-N
XLogP4.20
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879407
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 126105215
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3760430
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6880108
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 4508794

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6868061) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IWRRPXJCCFIDSM-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H18ClN5O5S/c1-35-17-9-7-16(8-10-17)29-23(32)18-4-2-3-5-20(18)27-24(29)36-14-22(31)28-26-13-15-6-11-19(25)21(12-15)30(33)34/h2-13H,14H2,1H3,(H,28,31)/b26-13+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 523.96 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6868061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).