5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione

C13H12ClN3OS — CID 115470175

IUPAC5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19)
InChIKeyDEHKZOJBXFPEGQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.01
Rot. Bonds2

About 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115470175) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115470175
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C13H12ClN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19)
InChIKeyDEHKZOJBXFPEGQ-UHFFFAOYSA-N
XLogP4.01
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 115470175) is 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(C)c1Cn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is DEHKZOJBXFPEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19).
What are the key properties of 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 293.78 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).