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

C22H17Cl2N3O2S — CID 108749929

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

(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 108749929) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 108749929
• Molecular Formula: C22H17Cl2N3O2S
• Molecular Weight: 458.37 g/mol
• Exact Mass: 457.04
• IUPAC Name: (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2c(s1)CN(C(=O)c1ccccc1)CC2
• InChI: InChI=1S/C22H17Cl2N3O2S/c23-16-8-6-14(12-17(16)24)7-9-20(28)26-22-25-18-10-11-27(13-19(18)30-22)21(29)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,25,26,28)/b9-7+
• InChIKey: GJSQWFFTJSYPIB-VQHVLOKHSA-N
• XLogP: 5.30
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (CID 108749929) is (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2c(s1)CN(C(=O)c1ccccc1)CC2.

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

The InChIKey is GJSQWFFTJSYPIB-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c23-16-8-6-14(12-17(16)24)7-9-20(28)26-22-25-18-10-11-27(13-19(18)30-22)21(29)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,25,26,28)/b9-7+.

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

(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 458.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).