5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

C19H18ClFN4O2S — CID 59797946

About 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59797946) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

• Compound Name: 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
• PubChem CID: 59797946
• Molecular Formula: C19H18ClFN4O2S
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.08
• IUPAC Name: 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
• SMILES: CC(C)/N=C(\N)c1c(Nc2ccc(Oc3ccc(F)cc3Cl)cc2)s[nH]c1=O
• InChI: InChI=1S/C19H18ClFN4O2S/c1-10(2)23-17(22)16-18(26)25-28-19(16)24-12-4-6-13(7-5-12)27-15-8-3-11(21)9-14(15)20/h3-10,24H,1-2H3,(H2,22,23)(H,25,26)
• InChIKey: OHFDOIZMTMGYTQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 92.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?

The IUPAC name of 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59797946) is 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

What is the SMILES notation for 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?

The canonical SMILES for 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is CC(C)/N=C(\N)c1c(Nc2ccc(Oc3ccc(F)cc3Cl)cc2)s[nH]c1=O.

What is the InChIKey of 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?

The InChIKey is OHFDOIZMTMGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-10(2)23-17(22)16-18(26)25-28-19(16)24-12-4-6-13(7-5-12)27-15-8-3-11(21)9-14(15)20/h3-10,24H,1-2H3,(H2,22,23)(H,25,26).

What are the key properties of 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?

5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 420.90 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).