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

C13H14N2O4S2 — CID 66173601

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-13(19,11(17)18)7-14-10(16)6-20-12-15-8-4-2-3-5-9(8)21-12/h2-5,19H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHPNVAJMQSADRPQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.34
Rot. Bonds6

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

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66173601) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66173601
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-13(19,11(17)18)7-14-10(16)6-20-12-15-8-4-2-3-5-9(8)21-12/h2-5,19H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHPNVAJMQSADRPQ-UHFFFAOYSA-N
XLogP1.34
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66173601) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)CSc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HPNVAJMQSADRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-13(19,11(17)18)7-14-10(16)6-20-12-15-8-4-2-3-5-9(8)21-12/h2-5,19H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 326.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66173601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).