3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid

C11H12N2O2S — CID 82192935

IUPAC3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
SMILESCc1cccc2sc(NCCC(=O)O)nc12
InChIInChI=1S/C11H12N2O2S/c1-7-3-2-4-8-10(7)13-11(16-8)12-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyRZCDMIBJQPEMKM-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.49
Rot. Bonds4

About 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid

3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid (PubChem CID 82192935) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
PubChem CID82192935
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
SMILESCc1cccc2sc(NCCC(=O)O)nc12
InChIInChI=1S/C11H12N2O2S/c1-7-3-2-4-8-10(7)13-11(16-8)12-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyRZCDMIBJQPEMKM-UHFFFAOYSA-N
XLogP2.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79146680
4-methyl-N-(2-methylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 79147292
N,N-dimethyl-2-[(4-methyl-1,3-benzothiazol-2-yl)amino]acetamide
CID 79146934
N-(2-ethylsulfinylethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 113494989
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 79130673
N-(2-cyclohexylethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146937
4-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906850
3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471204
N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106049330
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
N-(2-cyclopentyloxyethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146693

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid (CID 82192935) is 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid is Cc1cccc2sc(NCCC(=O)O)nc12.
What is the InChIKey of 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid?
The InChIKey is RZCDMIBJQPEMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-3-2-4-8-10(7)13-11(16-8)12-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid?
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82192935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).