2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide

C22H16F5N5O3S — CID 127048311

About 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide

2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (PubChem CID 127048311) has the molecular formula C22H16F5N5O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
• PubChem CID: 127048311
• Molecular Formula: C22H16F5N5O3S
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.09
• IUPAC Name: 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H16F5N5O3S/c1-11-17(19(34)31-28-10-12-6-3-4-7-13(12)22(25,26)27)36-21(29-11)32(2)20(35)30-18(33)16-14(23)8-5-9-15(16)24/h3-10H,1-2H3,(H,31,34)(H,30,33,35)/b28-10+
• InChIKey: DGGDXONDTKLBIJ-ORBVJSQLSA-N
• XLogP: 4.50
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (CID 127048311) is 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?

The InChIKey is DGGDXONDTKLBIJ-ORBVJSQLSA-N. The full InChI is InChI=1S/C22H16F5N5O3S/c1-11-17(19(34)31-28-10-12-6-3-4-7-13(12)22(25,26)27)36-21(29-11)32(2)20(35)30-18(33)16-14(23)8-5-9-15(16)24/h3-10H,1-2H3,(H,31,34)(H,30,33,35)/b28-10+.

What are the key properties of 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?

2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide has a molecular weight of 525.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127048311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).