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

C15H10ClN3O4S — CID 7963604

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O4S/c16-9-4-5-12-13(6-9)23-15(18-12)24-8-14(20)17-10-2-1-3-11(7-10)19(21)22/h1-7H,8H2,(H,17,20)
InChIKeyJOQQTYOSMJVKCI-UHFFFAOYSA-N
MW363.78 g/mol
LogP4.12
Rot. Bonds5

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

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 7963604) has the molecular formula C15H10ClN3O4S and a molecular weight of 363.78 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID7963604
Molecular FormulaC15H10ClN3O4S
Molecular Weight363.78 g/mol
Exact Mass363.01
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O4S/c16-9-4-5-12-13(6-9)23-15(18-12)24-8-14(20)17-10-2-1-3-11(7-10)19(21)22/h1-7H,8H2,(H,17,20)
InChIKeyJOQQTYOSMJVKCI-UHFFFAOYSA-N
XLogP4.12
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 54.12
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-(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-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 39965220
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406
N-(3-chlorophenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948919

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 7963604) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nc2ccc(Cl)cc2o1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is JOQQTYOSMJVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4S/c16-9-4-5-12-13(6-9)23-15(18-12)24-8-14(20)17-10-2-1-3-11(7-10)19(21)22/h1-7H,8H2,(H,17,20).
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 363.78 g/mol, XLogP of 4.12, 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-(3-nitrophenyl)acetamide is sourced from PubChem (CID 7963604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).