2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid

C14H16N2O3S — CID 65348587

IUPAC2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)CCC(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-8(2)3-6-12(17)16-14-15-10-5-4-9(13(18)19)7-11(10)20-14/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYCOMSYYAVCZCMV-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid

2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 65348587) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID65348587
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)CCC(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-8(2)3-6-12(17)16-14-15-10-5-4-9(13(18)19)7-11(10)20-14/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYCOMSYYAVCZCMV-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-[[6-(2-methylpropoxy)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127482
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
2-[(4-methylthiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127667
2-[(4-methylthiophene-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 79812305
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid (CID 65348587) is 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid is CC(C)CCC(=O)Nc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is YCOMSYYAVCZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8(2)3-6-12(17)16-14-15-10-5-4-9(13(18)19)7-11(10)20-14/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid?
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 65348587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).