3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H16ClN3OS — CID 86901145

IUPAC3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3OS/c1-20-14-7-6-10(17)8-12(14)18-16(20)22-9-13-11-4-2-3-5-15(11)21-19-13/h6-8H,2-5,9H2,1H3
InChIKeyBHWQGHHSLFKMSP-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.39
Rot. Bonds3

About 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901145) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901145
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3OS/c1-20-14-7-6-10(17)8-12(14)18-16(20)22-9-13-11-4-2-3-5-15(11)21-19-13/h6-8H,2-5,9H2,1H3
InChIKeyBHWQGHHSLFKMSP-UHFFFAOYSA-N
XLogP4.39
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dimethyl-4-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 2999518
2-{[(3-phenyl-5-isoxazolyl)methyl]thio}-1H-benzimidazole
CID 1836620
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
1-([3-(3-Chlorophenyl)-1,2-oxazol-5-yl]methyl)-1,3-benzodiazole
CID 46949465
3,5-Dimethyl-4-[[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 4135800
4-[[5-(4-Chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 4881203
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylbenzimidazol-2-amine
CID 132284096
4-[2-[1-(4-Chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 145173267
3-(4-Chlorophenyl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 146723704
3-(2-Chlorophenyl)-5-(1-(4-methylbenzyl)-1h-benzo[d]imidazol-2-yl)isoxazole
CID 167713615
4-[[1-Benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 4554757

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901145) is 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cn1c(SCc2noc3c2CCCC3)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is BHWQGHHSLFKMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-20-14-7-6-10(17)8-12(14)18-16(20)22-9-13-11-4-2-3-5-15(11)21-19-13/h6-8H,2-5,9H2,1H3.
What are the key properties of 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 333.84 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).