5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

C19H16N4O2S — CID 102556002

IUPAC5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H16N4O2S/c24-18(11-7-8-12-14(10-11)22-19(25)21-12)23-9-3-5-15(23)17-20-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,21,22,25)
InChIKeyPTJKYWDJLWOHHB-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.44
Rot. Bonds2

About 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 102556002) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID102556002
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H16N4O2S/c24-18(11-7-8-12-14(10-11)22-19(25)21-12)23-9-3-5-15(23)17-20-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,21,22,25)
InChIKeyPTJKYWDJLWOHHB-UHFFFAOYSA-N
XLogP3.44
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 25439702

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (CID 102556002) is 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PTJKYWDJLWOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c24-18(11-7-8-12-14(10-11)22-19(25)21-12)23-9-3-5-15(23)17-20-13-4-1-2-6-16(13)26-17/h1-2,4,6-8,10,15H,3,5,9H2,(H2,21,22,25).
What are the key properties of 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 364.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 102556002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).