3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid

C14H16N2O3S2 — CID 64670866

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-14(2,7-12(18)19)16-11(17)8-20-13-15-9-5-3-4-6-10(9)21-13/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCBHKZLDPZDPINS-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.76
Rot. Bonds6

About 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64670866) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID64670866
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-14(2,7-12(18)19)16-11(17)8-20-13-15-9-5-3-4-6-10(9)21-13/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCBHKZLDPZDPINS-UHFFFAOYSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119574235
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (CID 64670866) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is CBHKZLDPZDPINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-14(2,7-12(18)19)16-11(17)8-20-13-15-9-5-3-4-6-10(9)21-13/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 324.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).