2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

C11H8ClN3O5S2 — CID 2172058

IUPAC2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESO=C(CCl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H8ClN3O5S2/c12-5-9(16)14-11-13-6-10(21-11)22(19,20)8-3-1-7(2-4-8)15(17)18/h1-4,6H,5H2,(H,13,14,16)
InChIKeyMSWLLKPVXVYPBJ-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.06
Rot. Bonds5

About 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 2172058) has the molecular formula C11H8ClN3O5S2 and a molecular weight of 361.79 g/mol. Its IUPAC name is 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID2172058
Molecular FormulaC11H8ClN3O5S2
Molecular Weight361.79 g/mol
Exact Mass360.96
IUPAC Name2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESO=C(CCl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H8ClN3O5S2/c12-5-9(16)14-11-13-6-10(21-11)22(19,20)8-3-1-7(2-4-8)15(17)18/h1-4,6H,5H2,(H,13,14,16)
InChIKeyMSWLLKPVXVYPBJ-UHFFFAOYSA-N
XLogP2.06
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 2172058) is 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is O=C(CCl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is MSWLLKPVXVYPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5S2/c12-5-9(16)14-11-13-6-10(21-11)22(19,20)8-3-1-7(2-4-8)15(17)18/h1-4,6H,5H2,(H,13,14,16).
What are the key properties of 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 361.79 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).