2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

C16H11Br2ClN2O2S — CID 39965220

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nc3ccc(Cl)cc3o2)c(Br)c1
InChIInChI=1S/C16H11Br2ClN2O2S/c1-8-4-10(17)15(11(18)5-8)21-14(22)7-24-16-20-12-3-2-9(19)6-13(12)23-16/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFGPOVCBNZPTGHQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.05
Rot. Bonds4

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 39965220) has the molecular formula C16H11Br2ClN2O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID39965220
Molecular FormulaC16H11Br2ClN2O2S
Molecular Weight490.60 g/mol
Exact Mass487.86
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nc3ccc(Cl)cc3o2)c(Br)c1
InChIInChI=1S/C16H11Br2ClN2O2S/c1-8-4-10(17)15(11(18)5-8)21-14(22)7-24-16-20-12-3-2-9(19)6-13(12)23-16/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFGPOVCBNZPTGHQ-UHFFFAOYSA-N
XLogP6.05
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7963348
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7963615
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7963617
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 9076180
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 112815585
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7963604
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4669655
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 7963534
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7963401
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 39965220) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is Cc1cc(Br)c(NC(=O)CSc2nc3ccc(Cl)cc3o2)c(Br)c1.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is FGPOVCBNZPTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClN2O2S/c1-8-4-10(17)15(11(18)5-8)21-14(22)7-24-16-20-12-3-2-9(19)6-13(12)23-16/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 39965220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).