(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid

C17H15NO2S — CID 7129648

IUPAC(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
SMILESC[C@@](Cc1nc2ccccc2s1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyCQYXWVCTRPQMKH-KRWDZBQOSA-N
MW297.38 g/mol
LogP3.88
Rot. Bonds4

About (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid

(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid (PubChem CID 7129648) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
PubChem CID7129648
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
SMILESC[C@@](Cc1nc2ccccc2s1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyCQYXWVCTRPQMKH-KRWDZBQOSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 55405785

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid (CID 7129648) is (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid is C[C@@](Cc1nc2ccccc2s1)(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The InChIKey is CQYXWVCTRPQMKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid?
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 7129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).