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

C23H18ClN5O4S2 — CID 170917939

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

(Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917939) has the molecular formula C23H18ClN5O4S2 and a molecular weight of 528.02 g/mol. Its IUPAC name is (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170917939
• Molecular Formula: C23H18ClN5O4S2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.05
• IUPAC Name: (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)n1
• InChI: InChI=1S/C23H18ClN5O4S2/c1-35(31,32)23-27-22(34-28-23)26-21(30)15(13-25)12-16-14-29(20-5-3-2-4-19(16)20)10-11-33-18-8-6-17(24)7-9-18/h2-9,12,14H,10-11H2,1H3,(H,26,27,28,30)/b15-12-
• InChIKey: DIVKSQGOSRUWGM-QINSGFPZSA-N
• XLogP: 4.17
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170917939) is (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)n1.

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

The InChIKey is DIVKSQGOSRUWGM-QINSGFPZSA-N. The full InChI is InChI=1S/C23H18ClN5O4S2/c1-35(31,32)23-27-22(34-28-23)26-21(30)15(13-25)12-16-14-29(20-5-3-2-4-19(16)20)10-11-33-18-8-6-17(24)7-9-18/h2-9,12,14H,10-11H2,1H3,(H,26,27,28,30)/b15-12-.

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

(Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 528.02 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).