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

C18H14ClN5O4S2 — CID 40833275

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

N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 40833275) has the molecular formula C18H14ClN5O4S2 and a molecular weight of 463.93 g/mol. Its IUPAC name is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 40833275
• Molecular Formula: C18H14ClN5O4S2
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.02
• IUPAC Name: N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1Cl
• InChI: InChI=1S/C18H14ClN5O4S2/c1-10-5-6-12(8-14(10)19)20-15(25)9-29-18-23-22-17(30-18)21-16(26)11-3-2-4-13(7-11)24(27)28/h2-8H,9H2,1H3,(H,20,25)(H,21,22,26)
• InChIKey: NUAFPBNNJAIOLS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 40833275) is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1Cl.

What is the InChIKey of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The InChIKey is NUAFPBNNJAIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4S2/c1-10-5-6-12(8-14(10)19)20-15(25)9-29-18-23-22-17(30-18)21-16(26)11-3-2-4-13(7-11)24(27)28/h2-8H,9H2,1H3,(H,20,25)(H,21,22,26).

What are the key properties of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 463.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 40833275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).