(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C24H21N3O3S2 — CID 44957690

About (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 44957690) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 44957690
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1OC
• InChI: InChI=1S/C24H21N3O3S2/c1-29-20-12-10-16(14-21(20)30-2)11-13-22(28)25-23-26-27-24(32-23)31-15-18-8-5-7-17-6-3-4-9-19(17)18/h3-14H,15H2,1-2H3,(H,25,26,28)/b13-11+
• InChIKey: NJUPPYUVFPZVFD-ACCUITESSA-N
• XLogP: 5.65
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 44957690) is (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is NJUPPYUVFPZVFD-ACCUITESSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-29-20-12-10-16(14-21(20)30-2)11-13-22(28)25-23-26-27-24(32-23)31-15-18-8-5-7-17-6-3-4-9-19(17)18/h3-14H,15H2,1-2H3,(H,25,26,28)/b13-11+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 44957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).