[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate

C21H22N2O3S2 — CID 7837823

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(C)s2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2O3S2/c1-12-8-13(2)19(14(3)9-12)23(16(5)24)21-22-17(11-27-21)10-26-20(25)18-7-6-15(4)28-18/h6-9,11H,10H2,1-5H3
InChIKeyPADVKMMPYHBYHG-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.48
Rot. Bonds5

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 7837823) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID7837823
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(C)s2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2O3S2/c1-12-8-13(2)19(14(3)9-12)23(16(5)24)21-22-17(11-27-21)10-26-20(25)18-7-6-15(4)28-18/h6-9,11H,10H2,1-5H3
InChIKeyPADVKMMPYHBYHG-UHFFFAOYSA-N
XLogP5.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[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-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 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8533364
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375351
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate (CID 7837823) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2ccc(C)s2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is PADVKMMPYHBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-12-8-13(2)19(14(3)9-12)23(16(5)24)21-22-17(11-27-21)10-26-20(25)18-7-6-15(4)28-18/h6-9,11H,10H2,1-5H3.
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).