(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C18H10Cl2F2N2OS — CID 6260356

About (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 6260356) has the molecular formula C18H10Cl2F2N2OS and a molecular weight of 411.26 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 6260356
• Molecular Formula: C18H10Cl2F2N2OS
• Molecular Weight: 411.26 g/mol
• Exact Mass: 409.99
• IUPAC Name: (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(F)cc2F)cs1
• InChI: InChI=1S/C18H10Cl2F2N2OS/c19-11-3-1-10(14(20)7-11)2-6-17(25)24-18-23-16(9-26-18)13-5-4-12(21)8-15(13)22/h1-9H,(H,23,24,25)/b6-2+
• InChIKey: YXAWVVNZWBXRMI-QHHAFSJGSA-N
• XLogP: 6.05
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.26
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 6260356) is (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(F)cc2F)cs1.

What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is YXAWVVNZWBXRMI-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H10Cl2F2N2OS/c19-11-3-1-10(14(20)7-11)2-6-17(25)24-18-23-16(9-26-18)13-5-4-12(21)8-15(13)22/h1-9H,(H,23,24,25)/b6-2+.

What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 411.26 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6260356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).