4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

C19H18N2O2S — CID 51137070

IUPAC4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)14-7-5-13(6-8-14)11-21-10-9-15(12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,15H,9-12H2,(H,22,23)/t15-/m0/s1
InChIKeyRCGCMKPLCXKROJ-HNNXBMFYSA-N
MW338.43 g/mol
LogP3.98
Rot. Bonds4

About 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 51137070) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID51137070
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)14-7-5-13(6-8-14)11-21-10-9-15(12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,15H,9-12H2,(H,22,23)/t15-/m0/s1
InChIKeyRCGCMKPLCXKROJ-HNNXBMFYSA-N
XLogP3.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75615869
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
CID 136550077
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 51137070) is 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC[C@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is RCGCMKPLCXKROJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(23)14-7-5-13(6-8-14)11-21-10-9-15(12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,15H,9-12H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 338.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51137070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).