methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C25H22F3N5O2S — CID 156849291

About methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849291) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 156849291
• Molecular Formula: C25H22F3N5O2S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: C=N/C(=N\C=C/C)c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1
• InChI: InChI=1S/C25H22F3N5O2S/c1-4-11-30-21(29-2)16-9-5-14(6-10-16)19-20(15-7-8-15)36-24(32-19)33-22-18(23(34)35-3)12-17(13-31-22)25(26,27)28/h4-6,9-13,15H,2,7-8H2,1,3H3,(H,31,32,33)/b11-4-,30-21-
• InChIKey: JJYNGIJWJOXKHD-VGMMBIFBSA-N
• XLogP: 6.61
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849291) is methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is C=N/C(=N\C=C/C)c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.

What is the InChIKey of methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is JJYNGIJWJOXKHD-VGMMBIFBSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-4-11-30-21(29-2)16-9-5-14(6-10-16)19-20(15-7-8-15)36-24(32-19)33-22-18(23(34)35-3)12-17(13-31-22)25(26,27)28/h4-6,9-13,15H,2,7-8H2,1,3H3,(H,31,32,33)/b11-4-,30-21-.

What are the key properties of methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-cyclopropyl-4-[4-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).