2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H18ClN3O3S2 — CID 5138165

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN3O3S2/c1-2-19(11-5-6-24(21,22)9-11)14(20)8-23-15-17-12-4-3-10(16)7-13(12)18-15/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyXKDKQCHPOMIIGR-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.34
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 5138165) has the molecular formula C15H18ClN3O3S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID5138165
Molecular FormulaC15H18ClN3O3S2
Molecular Weight387.91 g/mol
Exact Mass387.05
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN3O3S2/c1-2-19(11-5-6-24(21,22)9-11)14(20)8-23-15-17-12-4-3-10(16)7-13(12)18-15/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyXKDKQCHPOMIIGR-UHFFFAOYSA-N
XLogP2.34
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 5138165) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is XKDKQCHPOMIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S2/c1-2-19(11-5-6-24(21,22)9-11)14(20)8-23-15-17-12-4-3-10(16)7-13(12)18-15/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 387.91 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 5138165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).