4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

C14H16N2O4S — CID 103496132

IUPAC4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2nc(NC(=O)C(C)C(C)C(=O)O)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-7(8(2)13(18)19)12(17)16-14-15-10-5-4-9(20-3)6-11(10)21-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyXNCODZQZYVHLQF-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.60
Rot. Bonds5

About 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496132) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496132
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2nc(NC(=O)C(C)C(C)C(=O)O)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-7(8(2)13(18)19)12(17)16-14-15-10-5-4-9(20-3)6-11(10)21-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyXNCODZQZYVHLQF-UHFFFAOYSA-N
XLogP2.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51865184
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496132) is 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is COc1ccc2nc(NC(=O)C(C)C(C)C(=O)O)sc2c1.
What is the InChIKey of 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XNCODZQZYVHLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-7(8(2)13(18)19)12(17)16-14-15-10-5-4-9(20-3)6-11(10)21-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).