N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C25H19N5O4S — CID 6885022

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H19N5O4S/c31-23(28-26-16-8-10-18-9-4-7-15-22(18)30(33)34)17-35-25-27-21-14-6-5-13-20(21)24(32)29(25)19-11-2-1-3-12-19/h1-16H,17H2,(H,28,31)/b10-8+,26-16+
InChIKeyISSSHYLVLSARCH-LOBCTCGSSA-N
MW485.53 g/mol
LogP4.20
Rot. Bonds8

About N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 6885022) has the molecular formula C25H19N5O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID6885022
Molecular FormulaC25H19N5O4S
Molecular Weight485.53 g/mol
Exact Mass485.12
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H19N5O4S/c31-23(28-26-16-8-10-18-9-4-7-15-22(18)30(33)34)17-35-25-27-21-14-6-5-13-20(21)24(32)29(25)19-11-2-1-3-12-19/h1-16H,17H2,(H,28,31)/b10-8+,26-16+
InChIKeyISSSHYLVLSARCH-LOBCTCGSSA-N
XLogP4.20
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 6885022) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is ISSSHYLVLSARCH-LOBCTCGSSA-N. The full InChI is InChI=1S/C25H19N5O4S/c31-23(28-26-16-8-10-18-9-4-7-15-22(18)30(33)34)17-35-25-27-21-14-6-5-13-20(21)24(32)29(25)19-11-2-1-3-12-19/h1-16H,17H2,(H,28,31)/b10-8+,26-16+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 485.53 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 6885022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).