3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H10ClN3OS — CID 104714200

IUPAC3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H10ClN3OS/c1-20-14-5-3-10(16)7-13(14)19-12-6-9(8-17)2-4-11(12)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyUANNXVQJRFITAF-UHFFFAOYSA-N
MW315.79 g/mol
LogP4.22
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714200) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714200
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H10ClN3OS/c1-20-14-5-3-10(16)7-13(14)19-12-6-9(8-17)2-4-11(12)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyUANNXVQJRFITAF-UHFFFAOYSA-N
XLogP4.22
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525509
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714200) is 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is COc1ccc(Cl)cc1-n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is UANNXVQJRFITAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c1-20-14-5-3-10(16)7-13(14)19-12-6-9(8-17)2-4-11(12)18-15(19)21/h2-7H,1H3,(H,18,21).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 315.79 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).