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

C18H14ClN5O5S2 — CID 40833393

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

N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 40833393) has the molecular formula C18H14ClN5O5S2 and a molecular weight of 479.93 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
• PubChem CID: 40833393
• Molecular Formula: C18H14ClN5O5S2
• Molecular Weight: 479.93 g/mol
• Exact Mass: 479.01
• IUPAC Name: N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C18H14ClN5O5S2/c1-29-14-7-4-11(19)8-13(14)20-15(25)9-30-18-23-22-17(31-18)21-16(26)10-2-5-12(6-3-10)24(27)28/h2-8H,9H2,1H3,(H,20,25)(H,21,22,26)
• InChIKey: VFTZBUQCMZNUFJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.93
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 40833393) is N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

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

The canonical SMILES for N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.

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

The InChIKey is VFTZBUQCMZNUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5S2/c1-29-14-7-4-11(19)8-13(14)20-15(25)9-30-18-23-22-17(31-18)21-16(26)10-2-5-12(6-3-10)24(27)28/h2-8H,9H2,1H3,(H,20,25)(H,21,22,26).

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

N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 479.93 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 40833393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).