2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide

C15H9ClFN3O4S — CID 7963617

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H9ClFN3O4S/c16-8-1-4-11-13(5-8)24-15(19-11)25-7-14(21)18-12-6-9(20(22)23)2-3-10(12)17/h1-6H,7H2,(H,18,21)
InChIKeyLWGCURVNCJCMLS-UHFFFAOYSA-N
MW381.77 g/mol
LogP4.26
Rot. Bonds5

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 7963617) has the molecular formula C15H9ClFN3O4S and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID7963617
Molecular FormulaC15H9ClFN3O4S
Molecular Weight381.77 g/mol
Exact Mass381.00
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H9ClFN3O4S/c16-8-1-4-11-13(5-8)24-15(19-11)25-7-14(21)18-12-6-9(20(22)23)2-3-10(12)17/h1-6H,7H2,(H,18,21)
InChIKeyLWGCURVNCJCMLS-UHFFFAOYSA-N
XLogP4.26
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3-nitrophenyl)acetamide
CID 7963604
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 78784900
N-(2-fluoro-5-nitrophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 39965220
N-(2-fluoro-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 18077302
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126351893
N-(2-fluoro-5-nitrophenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786790

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide (CID 7963617) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide is O=C(CSc1nc2ccc(Cl)cc2o1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is LWGCURVNCJCMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O4S/c16-8-1-4-11-13(5-8)24-15(19-11)25-7-14(21)18-12-6-9(20(22)23)2-3-10(12)17/h1-6H,7H2,(H,18,21).
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 381.77 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 7963617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).