3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C15H18ClN3O3S — CID 122005961

IUPAC3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C15H18ClN3O3S/c1-9(14(20)21)8-19(2)15(22)17-6-5-13-18-11-7-10(16)3-4-12(11)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,22)(H,20,21)
InChIKeySNMWGRXOBCJGTL-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.85
Rot. Bonds6

About 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005961) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005961
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C15H18ClN3O3S/c1-9(14(20)21)8-19(2)15(22)17-6-5-13-18-11-7-10(16)3-4-12(11)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,22)(H,20,21)
InChIKeySNMWGRXOBCJGTL-UHFFFAOYSA-N
XLogP2.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122008419
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83114642
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119698372
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119236798
3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122005961) is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCc1nc2cc(Cl)ccc2s1)C(=O)O.
What is the InChIKey of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SNMWGRXOBCJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-9(14(20)21)8-19(2)15(22)17-6-5-13-18-11-7-10(16)3-4-12(11)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 355.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).