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

C17H12ClN3O5S3 — CID 3268294

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H12ClN3O5S3/c18-11-1-5-13(6-2-11)27-10-15(22)20-17-19-9-16(28-17)29(25,26)14-7-3-12(4-8-14)21(23)24/h1-9H,10H2,(H,19,20,22)
InChIKeyHHVFMIAXMIQRHN-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.27
Rot. Bonds7

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

2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 3268294) has the molecular formula C17H12ClN3O5S3 and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID3268294
Molecular FormulaC17H12ClN3O5S3
Molecular Weight469.95 g/mol
Exact Mass468.96
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H12ClN3O5S3/c18-11-1-5-13(6-2-11)27-10-15(22)20-17-19-9-16(28-17)29(25,26)14-7-3-12(4-8-14)21(23)24/h1-9H,10H2,(H,19,20,22)
InChIKeyHHVFMIAXMIQRHN-UHFFFAOYSA-N
XLogP4.27
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2363405
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 23731798
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23912574
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 3268294) is 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is O=C(CSc1ccc(Cl)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is HHVFMIAXMIQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5S3/c18-11-1-5-13(6-2-11)27-10-15(22)20-17-19-9-16(28-17)29(25,26)14-7-3-12(4-8-14)21(23)24/h1-9H,10H2,(H,19,20,22).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.95 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3268294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).