2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol

C14H10ClNO2S — CID 165390742

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol
SMILESOc1cccc2oc(SCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C14H10ClNO2S/c15-10-6-4-9(5-7-10)8-19-14-16-13-11(17)2-1-3-12(13)18-14/h1-7,17H,8H2
InChIKeyXWBLOCNKOVPULI-UHFFFAOYSA-N
MW291.76 g/mol
LogP4.48
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol

2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol (PubChem CID 165390742) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol
PubChem CID165390742
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol
SMILESOc1cccc2oc(SCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C14H10ClNO2S/c15-10-6-4-9(5-7-10)8-19-14-16-13-11(17)2-1-3-12(13)18-14/h1-7,17H,8H2
InChIKeyXWBLOCNKOVPULI-UHFFFAOYSA-N
XLogP4.48
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole
CID 165390649
3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid
CID 175499059
4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole
CID 175784538
6-chloro-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 165390800
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine
CID 79883047
N-[(2R)-butan-2-yl]-4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 7493434
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
N-(2-methoxyethyl)-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42771845
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 2442900
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium
CID 7328120
5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-pentylfuran-2-carboxamide
CID 4692095

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol (CID 165390742) is 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol is Oc1cccc2oc(SCc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol?
The InChIKey is XWBLOCNKOVPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c15-10-6-4-9(5-7-10)8-19-14-16-13-11(17)2-1-3-12(13)18-14/h1-7,17H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol?
2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol has a molecular weight of 291.76 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol is sourced from PubChem (CID 165390742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).