5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C18H16N4O3S2 — CID 8799091

IUPAC5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2[nH]1
InChIInChI=1S/C18H16N4O3S2/c23-18-20-12-8-7-11(10-14(12)21-18)27(24,25)22-9-3-5-15(22)17-19-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,20,21,23)/t15-/m0/s1
InChIKeyLBTSQTWTXUUTNJ-HNNXBMFYSA-N
MW400.49 g/mol
LogP2.99
Rot. Bonds3

About 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 8799091) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID8799091
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2[nH]1
InChIInChI=1S/C18H16N4O3S2/c23-18-20-12-8-7-11(10-14(12)21-18)27(24,25)22-9-3-5-15(22)17-19-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,20,21,23)/t15-/m0/s1
InChIKeyLBTSQTWTXUUTNJ-HNNXBMFYSA-N
XLogP2.99
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
5-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110871668
5-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110873181
6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 166195706
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
5-(2-ethylpyrrolidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110604707
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 8799091) is 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2[nH]1.
What is the InChIKey of 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LBTSQTWTXUUTNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c23-18-20-12-8-7-11(10-14(12)21-18)27(24,25)22-9-3-5-15(22)17-19-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 400.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 8799091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).