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

C19H13Cl2N3O3S2 — CID 44957733

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 44957733) has the molecular formula C19H13Cl2N3O3S2 and a molecular weight of 466.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 44957733
• Molecular Formula: C19H13Cl2N3O3S2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 464.98
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C19H13Cl2N3O3S2/c20-13-4-1-12(7-14(13)21)9-28-19-24-23-18(29-19)22-17(25)6-3-11-2-5-15-16(8-11)27-10-26-15/h1-8H,9-10H2,(H,22,23,25)/b6-3+
• InChIKey: GDQSJGUCLMNNEA-ZZXKWVIFSA-N
• XLogP: 5.52
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	5.52
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-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 44957733) is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1.

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

The InChIKey is GDQSJGUCLMNNEA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3S2/c20-13-4-1-12(7-14(13)21)9-28-19-24-23-18(29-19)22-17(25)6-3-11-2-5-15-16(8-11)27-10-26-15/h1-8H,9-10H2,(H,22,23,25)/b6-3+.

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 466.37 g/mol, XLogP of 5.52, 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-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 44957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).