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

C20H18BrN3O3S2 — CID 44957916

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

(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 44957916) has the molecular formula C20H18BrN3O3S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 44957916
• Molecular Formula: C20H18BrN3O3S2
• Molecular Weight: 492.42 g/mol
• Exact Mass: 491.00
• IUPAC Name: (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1OC
• InChI: InChI=1S/C20H18BrN3O3S2/c1-26-16-9-5-13(11-17(16)27-2)6-10-18(25)22-19-23-24-20(29-19)28-12-14-3-7-15(21)8-4-14/h3-11H,12H2,1-2H3,(H,22,23,25)/b10-6+
• InChIKey: VOFMEBGDSHVNJG-UXBLZVDNSA-N
• XLogP: 5.26
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	5.26
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)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 44957916) is (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1OC.

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

The InChIKey is VOFMEBGDSHVNJG-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H18BrN3O3S2/c1-26-16-9-5-13(11-17(16)27-2)6-10-18(25)22-19-23-24-20(29-19)28-12-14-3-7-15(21)8-4-14/h3-11H,12H2,1-2H3,(H,22,23,25)/b10-6+.

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

(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 492.42 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 44957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).