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

C21H19ClN2O3S — CID 7968229

IUPAC[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc(C)c2C)cs1
InChIInChI=1S/C21H19ClN2O3S/c1-13-6-4-9-19(14(13)2)20(26)27-11-17-12-28-21(23-17)24(15(3)25)18-8-5-7-16(22)10-18/h4-10,12H,11H2,1-3H3
InChIKeyBODSLEVJRQPIFF-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.45
Rot. Bonds5

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

[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate (PubChem CID 7968229) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
PubChem CID7968229
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc(C)c2C)cs1
InChIInChI=1S/C21H19ClN2O3S/c1-13-6-4-9-19(14(13)2)20(26)27-11-17-12-28-21(23-17)24(15(3)25)18-8-5-7-16(22)10-18/h4-10,12H,11H2,1-3H3
InChIKeyBODSLEVJRQPIFF-UHFFFAOYSA-N
XLogP5.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24685612
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16530344
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate?
The IUPAC name of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate (CID 7968229) is [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate?
The canonical SMILES for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate is CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc(C)c2C)cs1.
What is the InChIKey of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate?
The InChIKey is BODSLEVJRQPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-6-4-9-19(14(13)2)20(26)27-11-17-12-28-21(23-17)24(15(3)25)18-8-5-7-16(22)10-18/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate?
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate has a molecular weight of 414.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate is sourced from PubChem (CID 7968229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).