3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate

C13H18N2O3S2 — CID 45044915

IUPAC3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
SMILESCC(C)Sc1nc2ccc(NCCC(=O)O)cc2s1.O
InChIInChI=1S/C13H16N2O2S2.H2O/c1-8(2)18-13-15-10-4-3-9(7-11(10)19-13)14-6-5-12(16)17;/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17);1H2
InChIKeyCXYHUWQBEZUMKK-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.86
Rot. Bonds6

About 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate

3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate (PubChem CID 45044915) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate.

Molecular Properties

Compound Name3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
PubChem CID45044915
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
SMILESCC(C)Sc1nc2ccc(NCCC(=O)O)cc2s1.O
InChIInChI=1S/C13H16N2O2S2.H2O/c1-8(2)18-13-15-10-4-3-9(7-11(10)19-13)14-6-5-12(16)17;/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17);1H2
InChIKeyCXYHUWQBEZUMKK-UHFFFAOYSA-N
XLogP2.86
TPSA93.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
CID 103821709
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875376
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
CID 169368120

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate?
The IUPAC name of 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate (CID 45044915) is 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate.
What is the SMILES notation for 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate?
The canonical SMILES for 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate is CC(C)Sc1nc2ccc(NCCC(=O)O)cc2s1.O.
What is the InChIKey of 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate?
The InChIKey is CXYHUWQBEZUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2.H2O/c1-8(2)18-13-15-10-4-3-9(7-11(10)19-13)14-6-5-12(16)17;/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17);1H2.
What are the key properties of 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate?
3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate has a molecular weight of 314.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate is sourced from PubChem (CID 45044915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).