2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid

C16H18N2O3S — CID 16642331

IUPAC2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C(C)c2nc(C(=O)O)cs2)c(C)c1
InChIInChI=1S/C16H18N2O3S/c1-8-5-9(2)13(10(3)6-8)18-14(19)11(4)15-17-12(7-22-15)16(20)21/h5-7,11H,1-4H3,(H,18,19)(H,20,21)
InChIKeyHPAVXPINCXNSPE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 16642331) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID16642331
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C(C)c2nc(C(=O)O)cs2)c(C)c1
InChIInChI=1S/C16H18N2O3S/c1-8-5-9(2)13(10(3)6-8)18-14(19)11(4)15-17-12(7-22-15)16(20)21/h5-7,11H,1-4H3,(H,18,19)(H,20,21)
InChIKeyHPAVXPINCXNSPE-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 16642331) is 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C)c(NC(=O)C(C)c2nc(C(=O)O)cs2)c(C)c1.
What is the InChIKey of 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HPAVXPINCXNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-8-5-9(2)13(10(3)6-8)18-14(19)11(4)15-17-12(7-22-15)16(20)21/h5-7,11H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 16642331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).