2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C19H17N5O4S3 — CID 40833710

About 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 40833710) has the molecular formula C19H17N5O4S3 and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 40833710
• Molecular Formula: C19H17N5O4S3
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.04
• IUPAC Name: 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(NC(=O)CSCc2ccccc2)s1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H17N5O4S3/c25-16(11-29-10-13-4-2-1-3-5-13)21-18-22-23-19(31-18)30-12-17(26)20-14-6-8-15(9-7-14)24(27)28/h1-9H,10-12H2,(H,20,26)(H,21,22,25)
• InChIKey: UDKRJMCRUKELLA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	4.05
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 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 40833710) is 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(NC(=O)CSCc2ccccc2)s1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is UDKRJMCRUKELLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S3/c25-16(11-29-10-13-4-2-1-3-5-13)21-18-22-23-19(31-18)30-12-17(26)20-14-6-8-15(9-7-14)24(27)28/h1-9H,10-12H2,(H,20,26)(H,21,22,25).

What are the key properties of 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 475.58 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 40833710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).