5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid

C13H14N2O3S — CID 839498

IUPAC5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid
SMILESCc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-8-5-6-9-10(7-8)19-13(14-9)15-11(16)3-2-4-12(17)18/h5-7H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJAEYIQNGPRGYDQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.80
Rot. Bonds5

About 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid

5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid (PubChem CID 839498) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid
PubChem CID839498
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid
SMILESCc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1
InChIInChI=1S/C13H14N2O3S/c1-8-5-6-9-10(7-8)19-13(14-9)15-11(16)3-2-4-12(17)18/h5-7H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJAEYIQNGPRGYDQ-UHFFFAOYSA-N
XLogP2.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
3-(2-Amino-1,3-benzothiazol-6-yl)propanoic acid
CID 1160380
N-(6-Cyano-3h-1,3-Benzothiazol-2-Ylidene)ethanamide
CID 121225571
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
N-(4-methyl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 836586
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 3491790
2-Acetylamino-3,3,3-trifluoro-2-(6-methyl-benzothiazol-2-ylamino)-propionic acid methyl ester
CID 541049
5-Oxo-5-[(4-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 647626
N-Benzothiazol-2-yl-succinamic acid
CID 680766
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid (CID 839498) is 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid is Cc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1.
What is the InChIKey of 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is JAEYIQNGPRGYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-5-6-9-10(7-8)19-13(14-9)15-11(16)3-2-4-12(17)18/h5-7H,2-4H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid?
5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 839498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).