2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C13H13ClN2O2S2 — CID 103063698

IUPAC2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1C1CCSC1
InChIInChI=1S/C13H13ClN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyTVOGENISEFFHDH-UHFFFAOYSA-N
MW328.85 g/mol
LogP3.54
Rot. Bonds4

About 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103063698) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID103063698
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1C1CCSC1
InChIInChI=1S/C13H13ClN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyTVOGENISEFFHDH-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
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2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
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2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
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2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
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2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
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2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
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2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
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2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-(1-cyclobutylbenzimidazol-2-yl)sulfanylacetic acid
CID 62415191
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103064922

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 103063698) is 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Cl)ccc2n1C1CCSC1.
What is the InChIKey of 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is TVOGENISEFFHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-2,5,9H,3-4,6-7H2,(H,17,18).
What are the key properties of 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 328.85 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103063698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).