(Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine

C20H20FN3OS2 — CID 7974688

About (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine

(Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine (PubChem CID 7974688) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
• PubChem CID: 7974688
• Molecular Formula: C20H20FN3OS2
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.10
• IUPAC Name: (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
• SMILES: Cc1ccsc1/C=N\n1c(-c2ccccc2F)cs/c1=N\C[C@@H]1CCCO1
• InChI: InChI=1S/C20H20FN3OS2/c1-14-8-10-26-19(14)12-23-24-18(16-6-2-3-7-17(16)21)13-27-20(24)22-11-15-5-4-9-25-15/h2-3,6-8,10,12-13,15H,4-5,9,11H2,1H3/b22-20-,23-12-/t15-/m0/s1
• InChIKey: XCRZXBOCRKFGNX-YSKLOGFXSA-N
• XLogP: 4.69
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?

The IUPAC name of (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine (CID 7974688) is (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine.

What is the SMILES notation for (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?

The canonical SMILES for (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine is Cc1ccsc1/C=N\n1c(-c2ccccc2F)cs/c1=N\C[C@@H]1CCCO1.

What is the InChIKey of (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?

The InChIKey is XCRZXBOCRKFGNX-YSKLOGFXSA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-14-8-10-26-19(14)12-23-24-18(16-6-2-3-7-17(16)21)13-27-20(24)22-11-15-5-4-9-25-15/h2-3,6-8,10,12-13,15H,4-5,9,11H2,1H3/b22-20-,23-12-/t15-/m0/s1.

What are the key properties of (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?

(Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine has a molecular weight of 401.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 7974688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).