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

C19H13FN4OS3 — CID 16549508

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

(E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 16549508) has the molecular formula C19H13FN4OS3 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 16549508
• Molecular Formula: C19H13FN4OS3
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.02
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1nc2ccccc2s1)Nc1nnc(SCc2ccc(F)cc2)s1
• InChI: InChI=1S/C19H13FN4OS3/c20-13-7-5-12(6-8-13)11-26-19-24-23-18(28-19)22-16(25)9-10-17-21-14-3-1-2-4-15(14)27-17/h1-10H,11H2,(H,22,23,25)/b10-9+
• InChIKey: ABUYZPRCMPZTPU-MDZDMXLPSA-N
• XLogP: 5.23
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.23
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-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 16549508) is (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1nnc(SCc2ccc(F)cc2)s1.

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

The InChIKey is ABUYZPRCMPZTPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H13FN4OS3/c20-13-7-5-12(6-8-13)11-26-19-24-23-18(28-19)22-16(25)9-10-17-21-14-3-1-2-4-15(14)27-17/h1-10H,11H2,(H,22,23,25)/b10-9+.

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

(E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 428.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 16549508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).