3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid

C28H33FN6O4S — CID 69094525

About 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid

3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid (PubChem CID 69094525) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid.

Molecular Properties

• Compound Name: 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid
• PubChem CID: 69094525
• Molecular Formula: C28H33FN6O4S
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.23
• IUPAC Name: 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid
• SMILES: [H]/N=C(\N1CCOCC1)N(CCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C28H33FN6O4S/c29-22-4-6-23(7-5-22)31-27-34(10-1-11-35(28(36)37)26(30)33-14-18-39-19-15-33)25(20-40-27)21-2-8-24(9-3-21)32-12-16-38-17-13-32/h2-9,20,30H,1,10-19H2,(H,36,37)/b30-26+,31-27-
• InChIKey: NQPGCRKGBINKJK-FDMCKTFZSA-N
• XLogP: 4.06
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?

The IUPAC name of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid (CID 69094525) is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid.

What is the SMILES notation for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?

The canonical SMILES for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid is [H]/N=C(\N1CCOCC1)N(CCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)C(=O)O.

What is the InChIKey of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?

The InChIKey is NQPGCRKGBINKJK-FDMCKTFZSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c29-22-4-6-23(7-5-22)31-27-34(10-1-11-35(28(36)37)26(30)33-14-18-39-19-15-33)25(20-40-27)21-2-8-24(9-3-21)32-12-16-38-17-13-32/h2-9,20,30H,1,10-19H2,(H,36,37)/b30-26+,31-27-.

What are the key properties of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?

3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid has a molecular weight of 568.68 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid is sourced from PubChem (CID 69094525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).