3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

C21H22N4O3S — CID 59135043

About 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 59135043) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

• Compound Name: 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
• PubChem CID: 59135043
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
• SMILES: N/C(=N\CC1CCCO1)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
• InChI: InChI=1S/C21H22N4O3S/c22-19(23-13-17-7-4-12-27-17)18-20(26)25-29-21(18)24-14-8-10-16(11-9-14)28-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,24H,4,7,12-13H2,(H2,22,23)(H,25,26)
• InChIKey: URGYIAWELJELGN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?

The IUPAC name of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (CID 59135043) is 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.

What is the SMILES notation for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?

The canonical SMILES for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is N/C(=N\CC1CCCO1)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O.

What is the InChIKey of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?

The InChIKey is URGYIAWELJELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-19(23-13-17-7-4-12-27-17)18-20(26)25-29-21(18)24-14-8-10-16(11-9-14)28-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,24H,4,7,12-13H2,(H2,22,23)(H,25,26).

What are the key properties of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?

3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 410.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).