2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone

C17H14ClNO2S — CID 23854750

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-4-12(7-11(10)2)15(20)9-22-17-19-14-8-13(18)5-6-16(14)21-17/h3-8H,9H2,1-2H3
InChIKeyZZEHQOXIVVXXKS-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.07
Rot. Bonds4

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 23854750) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID23854750
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-4-12(7-11(10)2)15(20)9-22-17-19-14-8-13(18)5-6-16(14)21-17/h3-8H,9H2,1-2H3
InChIKeyZZEHQOXIVVXXKS-UHFFFAOYSA-N
XLogP5.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2110304
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2346559
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2379808

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone (CID 23854750) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1C.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is ZZEHQOXIVVXXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-3-4-12(7-11(10)2)15(20)9-22-17-19-14-8-13(18)5-6-16(14)21-17/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 331.82 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 23854750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).