(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C23H21ClN4O6S2 — CID 170912813

About (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170912813) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170912813
• Molecular Formula: C23H21ClN4O6S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.06
• IUPAC Name: (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN4O6S2/c1-32-20-13-15(4-9-19(20)34-11-3-10-33-18-7-5-17(24)6-8-18)12-16(14-25)21(29)26-22-27-28-23(35-22)36(2,30)31/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,27,29)/b16-12-
• InChIKey: KSSAWIZEWWCZML-VBKFSLOCSA-N
• XLogP: 4.00
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170912813) is (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccc(Cl)cc1.

What is the InChIKey of (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is KSSAWIZEWWCZML-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c1-32-20-13-15(4-9-19(20)34-11-3-10-33-18-7-5-17(24)6-8-18)12-16(14-25)21(29)26-22-27-28-23(35-22)36(2,30)31/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,27,29)/b16-12-.

What are the key properties of (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 549.03 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).