2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one

C23H20N4O2S — CID 177379142

IUPAC2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCOc1ccc(/C(CSc2nc3ccccc3c(=O)n2-c2ccccc2)=N\N)cc1
InChIInChI=1S/C23H20N4O2S/c1-29-18-13-11-16(12-14-18)21(26-24)15-30-23-25-20-10-6-5-9-19(20)22(28)27(23)17-7-3-2-4-8-17/h2-14H,15,24H2,1H3/b26-21-
InChIKeyBNFQSNOQIMFAIQ-QLYXXIJNSA-N
MW416.51 g/mol
LogP3.85
Rot. Bonds6

About 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one

2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 177379142) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID177379142
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCOc1ccc(/C(CSc2nc3ccccc3c(=O)n2-c2ccccc2)=N\N)cc1
InChIInChI=1S/C23H20N4O2S/c1-29-18-13-11-16(12-14-18)21(26-24)15-30-23-25-20-10-6-5-9-19(20)22(28)27(23)17-7-3-2-4-8-17/h2-14H,15,24H2,1H3/b26-21-
InChIKeyBNFQSNOQIMFAIQ-QLYXXIJNSA-N
XLogP3.85
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one (CID 177379142) is 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one is COc1ccc(/C(CSc2nc3ccccc3c(=O)n2-c2ccccc2)=N\N)cc1.
What is the InChIKey of 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is BNFQSNOQIMFAIQ-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-18-13-11-16(12-14-18)21(26-24)15-30-23-25-20-10-6-5-9-19(20)22(28)27(23)17-7-3-2-4-8-17/h2-14H,15,24H2,1H3/b26-21-.
What are the key properties of 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 416.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-hydrazinylidene-2-(4-methoxyphenyl)ethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 177379142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).