4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide

C24H16F4N4O3S — CID 2433644

IUPAC4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H16F4N4O3S/c25-16-10-8-14(9-11-16)21(34)31-30-20(33)13-36-23-29-19-7-2-1-6-18(19)22(35)32(23)17-5-3-4-15(12-17)24(26,27)28/h1-12H,13H2,(H,30,33)(H,31,34)
InChIKeyMRAIHRAZXZSNNS-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.10
Rot. Bonds5

About 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide

4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide (PubChem CID 2433644) has the molecular formula C24H16F4N4O3S and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
PubChem CID2433644
Molecular FormulaC24H16F4N4O3S
Molecular Weight516.48 g/mol
Exact Mass516.09
IUPAC Name4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H16F4N4O3S/c25-16-10-8-14(9-11-16)21(34)31-30-20(33)13-36-23-29-19-7-2-1-6-18(19)22(35)32(23)17-5-3-4-15(12-17)24(26,27)28/h1-12H,13H2,(H,30,33)(H,31,34)
InChIKeyMRAIHRAZXZSNNS-UHFFFAOYSA-N
XLogP4.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 3588965
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 98598860
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide (CID 2433644) is 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is MRAIHRAZXZSNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O3S/c25-16-10-8-14(9-11-16)21(34)31-30-20(33)13-36-23-29-19-7-2-1-6-18(19)22(35)32(23)17-5-3-4-15(12-17)24(26,27)28/h1-12H,13H2,(H,30,33)(H,31,34).
What are the key properties of 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide?
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 516.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 2433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).