(3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

C23H31N7O3S3 — CID 144641062

About (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

(3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (PubChem CID 144641062) has the molecular formula C23H31N7O3S3 and a molecular weight of 549.75 g/mol. Its IUPAC name is (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

Molecular Properties

• Compound Name: (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• PubChem CID: 144641062
• Molecular Formula: C23H31N7O3S3
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• SMILES: C=C/C(=C\C=C/C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(NC=O)C(C)C)s2)s1
• InChI: InChI=1S/C23H31N7O3S3/c1-5-7-8-16(6-2)13-17(32)25-22-29-27-18(35-22)9-11-34-12-10-19-28-30-23(36-19)26-21(33)20(15(3)4)24-14-31/h5-8,14-15,20H,2,9-13H2,1,3-4H3,(H,24,31)(H,25,29,32)(H,26,30,33)/b7-5-,16-8+
• InChIKey: VNMZPGPUTZDTPC-ACKKYSEPSA-N
• XLogP: 3.63
• TPSA: 138.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The IUPAC name of (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (CID 144641062) is (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

What is the SMILES notation for (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The canonical SMILES for (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is C=C/C(=C\C=C/C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(NC=O)C(C)C)s2)s1.

What is the InChIKey of (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The InChIKey is VNMZPGPUTZDTPC-ACKKYSEPSA-N. The full InChI is InChI=1S/C23H31N7O3S3/c1-5-7-8-16(6-2)13-17(32)25-22-29-27-18(35-22)9-11-34-12-10-19-28-30-23(36-19)26-21(33)20(15(3)4)24-14-31/h5-8,14-15,20H,2,9-13H2,1,3-4H3,(H,24,31)(H,25,29,32)(H,26,30,33)/b7-5-,16-8+.

What are the key properties of (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

(3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide has a molecular weight of 549.75 g/mol, XLogP of 3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-3-ethenyl-N-[5-[2-[2-[5-[(2-formamido-3-methylbutanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is sourced from PubChem (CID 144641062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).