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

C22H21ClN2O3S — CID 55313658

IUPAC[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(C)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H21ClN2O3S/c1-13-5-7-17(8-6-13)21(27)28-11-18-12-29-22(24-18)25(16(4)26)20-15(3)9-14(2)10-19(20)23/h5-10,12H,11H2,1-4H3
InChIKeyPSNDKJFPNNBKAO-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.76
Rot. Bonds5

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

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate (PubChem CID 55313658) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
PubChem CID55313658
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(C)cc2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H21ClN2O3S/c1-13-5-7-17(8-6-13)21(27)28-11-18-12-29-22(24-18)25(16(4)26)20-15(3)9-14(2)10-19(20)23/h5-10,12H,11H2,1-4H3
InChIKeyPSNDKJFPNNBKAO-UHFFFAOYSA-N
XLogP5.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 55316387
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8533364
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329
[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
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 8669153

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The IUPAC name of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate (CID 55313658) is [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The canonical SMILES for [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate is CC(=O)N(c1nc(COC(=O)c2ccc(C)cc2)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The InChIKey is PSNDKJFPNNBKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-13-5-7-17(8-6-13)21(27)28-11-18-12-29-22(24-18)25(16(4)26)20-15(3)9-14(2)10-19(20)23/h5-10,12H,11H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate has a molecular weight of 428.94 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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 4-methylbenzoate is sourced from PubChem (CID 55313658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).