[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate

C20H14ClN3O3S — CID 8018268

IUPAC[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H14ClN3O3S/c1-13(25)24(18-4-2-3-16(21)9-18)20-23-17(12-28-20)11-27-19(26)15-7-5-14(10-22)6-8-15/h2-9,12H,11H2,1H3
InChIKeyDIHZFUICOSCQPX-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.71
Rot. Bonds5

About [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate (PubChem CID 8018268) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
PubChem CID8018268
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H14ClN3O3S/c1-13(25)24(18-4-2-3-16(21)9-18)20-23-17(12-28-20)11-27-19(26)15-7-5-14(10-22)6-8-15/h2-9,12H,11H2,1H3
InChIKeyDIHZFUICOSCQPX-UHFFFAOYSA-N
XLogP4.71
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24685612
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852152
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate (CID 8018268) is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The canonical SMILES for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate is CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccc(C#N)cc2)cs1.
What is the InChIKey of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
The InChIKey is DIHZFUICOSCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-13(25)24(18-4-2-3-16(21)9-18)20-23-17(12-28-20)11-27-19(26)15-7-5-14(10-22)6-8-15/h2-9,12H,11H2,1H3.
What are the key properties of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate?
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate has a molecular weight of 411.87 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate is sourced from PubChem (CID 8018268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).