N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C17H12ClN5O4S2 — CID 40833273

IUPACN-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5O4S2/c18-11-4-6-12(7-5-11)19-14(24)9-28-17-22-21-16(29-17)20-15(25)10-2-1-3-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,21,25)
InChIKeyORXWYZJAIFOOMO-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.08
Rot. Bonds7

About N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 40833273) has the molecular formula C17H12ClN5O4S2 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID40833273
Molecular FormulaC17H12ClN5O4S2
Molecular Weight449.90 g/mol
Exact Mass449.00
IUPAC NameN-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5O4S2/c18-11-4-6-12(7-5-11)19-14(24)9-28-17-22-21-16(29-17)20-15(25)10-2-1-3-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,21,25)
InChIKeyORXWYZJAIFOOMO-UHFFFAOYSA-N
XLogP4.08
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833249
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
3-nitro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833248
2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833501
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44956979
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 40833273) is N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is ORXWYZJAIFOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4S2/c18-11-4-6-12(7-5-11)19-14(24)9-28-17-22-21-16(29-17)20-15(25)10-2-1-3-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,21,25).
What are the key properties of N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 449.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 40833273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).