N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C24H19ClN4OS3 — CID 6862829

About N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6862829) has the molecular formula C24H19ClN4OS3 and a molecular weight of 511.10 g/mol. Its IUPAC name is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6862829
• Molecular Formula: C24H19ClN4OS3
• Molecular Weight: 511.10 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/C(Cl)=C\c1ccccc1
• InChI: InChI=1S/C24H19ClN4OS3/c25-20(13-17-7-2-1-3-8-17)14-26-27-22(30)16-32-24-29-28-23(33-24)31-15-19-11-6-10-18-9-4-5-12-21(18)19/h1-14H,15-16H2,(H,27,30)/b20-13+,26-14+
• InChIKey: KHAZEJDVGCIJDN-OUDSLWFUSA-N
• XLogP: 6.46
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.10
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6862829) is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/C(Cl)=C\c1ccccc1.

What is the InChIKey of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is KHAZEJDVGCIJDN-OUDSLWFUSA-N. The full InChI is InChI=1S/C24H19ClN4OS3/c25-20(13-17-7-2-1-3-8-17)14-26-27-22(30)16-32-24-29-28-23(33-24)31-15-19-11-6-10-18-9-4-5-12-21(18)19/h1-14H,15-16H2,(H,27,30)/b20-13+,26-14+.

What are the key properties of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 511.10 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6862829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).