4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole

C13H13N3OS — CID 975504

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H13N3OS/c1-8-10(9(2)17-16-8)7-18-13-14-11-5-3-4-6-12(11)15-13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyKNGAQWWDUXCKDP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.46
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole

4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 975504) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
PubChem CID975504
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H13N3OS/c1-8-10(9(2)17-16-8)7-18-13-14-11-5-3-4-6-12(11)15-13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyKNGAQWWDUXCKDP-UHFFFAOYSA-N
XLogP3.46
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-Benzoimidazol-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-butyramide
CID 644472
2-(1H-benzimidazol-2-ylthio)-N-(5-methyl-3-isoxazolyl)acetamide
CID 684683
2-(1H-benzimidazol-2-ylthio)-N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)acetamide
CID 1990158
3,5-Dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 2999518
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
CID 24789225
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(prop-2-enyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789226
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789227
2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24979014
2-{[(3-phenyl-5-isoxazolyl)methyl]thio}-1H-benzimidazole
CID 1836620
2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2522692
3,5-Dimethyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 2997529
3,5-Dimethyl-4-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 5174129

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole (CID 975504) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is KNGAQWWDUXCKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8-10(9(2)17-16-8)7-18-13-14-11-5-3-4-6-12(11)15-13/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 259.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 975504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).