(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide

C23H18Cl2N4OS — CID 1187623

About (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 1187623) has the molecular formula C23H18Cl2N4OS and a molecular weight of 469.40 g/mol. Its IUPAC name is (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 1187623
• Molecular Formula: C23H18Cl2N4OS
• Molecular Weight: 469.40 g/mol
• Exact Mass: 468.06
• IUPAC Name: (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
• InChI: InChI=1S/C23H18Cl2N4OS/c24-18-7-6-16(19(25)11-18)10-17(12-26)22(30)28-23-27-20-8-9-29(14-21(20)31-23)13-15-4-2-1-3-5-15/h1-7,10-11H,8-9,13-14H2,(H,27,28,30)/b17-10+
• InChIKey: RDAXGIRAUQZYHU-LICLKQGHSA-N
• XLogP: 5.55
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide (CID 1187623) is (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2.

What is the InChIKey of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?

The InChIKey is RDAXGIRAUQZYHU-LICLKQGHSA-N. The full InChI is InChI=1S/C23H18Cl2N4OS/c24-18-7-6-16(19(25)11-18)10-17(12-26)22(30)28-23-27-20-8-9-29(14-21(20)31-23)13-15-4-2-1-3-5-15/h1-7,10-11H,8-9,13-14H2,(H,27,28,30)/b17-10+.

What are the key properties of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?

(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 469.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 1187623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).