2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid

C12H12N2O3S — CID 87933707

IUPAC2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2sc(NC(C)=O)nc12
InChIInChI=1S/C12H12N2O3S/c1-3-7-4-8(11(16)17)5-9-10(7)14-12(18-9)13-6(2)15/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyISGBTYZQFYWDFQ-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.52
Rot. Bonds3

About 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid

2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 87933707) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID87933707
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2sc(NC(C)=O)nc12
InChIInChI=1S/C12H12N2O3S/c1-3-7-4-8(11(16)17)5-9-10(7)14-12(18-9)13-6(2)15/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyISGBTYZQFYWDFQ-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87417576
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244827
4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid
CID 123415120
4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
CID 139407028
2-chloro-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 17244625
N-(4-amino-6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 3641821
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 41235420
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41235427
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 17244777
(2S)-2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662774
6-bromo-N,4-diethyl-1,3-benzothiazol-2-amine
CID 82549434

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid (CID 87933707) is 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid is CCc1cc(C(=O)O)cc2sc(NC(C)=O)nc12.
What is the InChIKey of 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ISGBTYZQFYWDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-7-4-8(11(16)17)5-9-10(7)14-12(18-9)13-6(2)15/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid?
2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 87933707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).