2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile

C27H19ClF3N5O2S2 — CID 59435603

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile (PubChem CID 59435603) has the molecular formula C27H19ClF3N5O2S2 and a molecular weight of 602.06 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
• PubChem CID: 59435603
• Molecular Formula: C27H19ClF3N5O2S2
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.06
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(NCC(F)(F)F)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C27H19ClF3N5O2S2/c1-33-23-22(16-4-8-20(9-5-16)38-11-10-37)21(12-32)26(36-24(23)34-15-27(29,30)31)40-14-19-13-39-25(35-19)17-2-6-18(28)7-3-17/h2-9,13,37H,10-11,14-15H2,(H,34,36)
• InChIKey: IQPVOZCITXAAJT-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile (CID 59435603) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile is [C-]#[N+]c1c(NCC(F)(F)F)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile?

The InChIKey is IQPVOZCITXAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O2S2/c1-33-23-22(16-4-8-20(9-5-16)38-11-10-37)21(12-32)26(36-24(23)34-15-27(29,30)31)40-14-19-13-39-25(35-19)17-2-6-18(28)7-3-17/h2-9,13,37H,10-11,14-15H2,(H,34,36).

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile has a molecular weight of 602.06 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 59435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).