[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate

C22H22ClN3O3S — CID 16596147

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-14(2)20(18(23)10-13)26(15(3)27)22-25-16(12-30-22)11-29-21(28)17-7-5-6-8-19(17)24-4/h5-10,12,24H,11H2,1-4H3
InChIKeyJDSHMCCRDXWOTR-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.50
Rot. Bonds6

About [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate (PubChem CID 16596147) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
PubChem CID16596147
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-14(2)20(18(23)10-13)26(15(3)27)22-25-16(12-30-22)11-29-21(28)17-7-5-6-8-19(17)24-4/h5-10,12,24H,11H2,1-4H3
InChIKeyJDSHMCCRDXWOTR-UHFFFAOYSA-N
XLogP5.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 55316387
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-propan-2-ylquinoline-4-carboxylate
CID 27803264
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442987
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate (CID 16596147) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCc1csc(N(C(C)=O)c2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate?
The InChIKey is JDSHMCCRDXWOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-13-9-14(2)20(18(23)10-13)26(15(3)27)22-25-16(12-30-22)11-29-21(28)17-7-5-6-8-19(17)24-4/h5-10,12,24H,11H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate has a molecular weight of 443.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate is sourced from PubChem (CID 16596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).