3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one

C26H18FN5O3S — CID 4236837

IUPAC3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one
SMILESCn1ccnc1Sc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18FN5O3S/c1-30-15-14-28-26(30)36-23-12-6-17(16-22(23)32(34)35)7-13-24-29-21-5-3-2-4-20(21)25(33)31(24)19-10-8-18(27)9-11-19/h2-16H,1H3
InChIKeyFKXXGMVFKKXWJR-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.49
Rot. Bonds6

About 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one (PubChem CID 4236837) has the molecular formula C26H18FN5O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one
PubChem CID4236837
Molecular FormulaC26H18FN5O3S
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC Name3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one
SMILESCn1ccnc1Sc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18FN5O3S/c1-30-15-14-28-26(30)36-23-12-6-17(16-22(23)32(34)35)7-13-24-29-21-5-3-2-4-20(21)25(33)31(24)19-10-8-18(27)9-11-19/h2-16H,1H3
InChIKeyFKXXGMVFKKXWJR-UHFFFAOYSA-N
XLogP5.49
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one (CID 4236837) is 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one is Cn1ccnc1Sc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one?
The InChIKey is FKXXGMVFKKXWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3S/c1-30-15-14-28-26(30)36-23-12-6-17(16-22(23)32(34)35)7-13-24-29-21-5-3-2-4-20(21)25(33)31(24)19-10-8-18(27)9-11-19/h2-16H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one has a molecular weight of 499.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 4236837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).