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

C19H17Cl3N4O2S — CID 59135046

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

5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59135046) has the molecular formula C19H17Cl3N4O2S and a molecular weight of 471.80 g/mol. Its IUPAC name is 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

• Compound Name: 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
• PubChem CID: 59135046
• Molecular Formula: C19H17Cl3N4O2S
• Molecular Weight: 471.80 g/mol
• Exact Mass: 470.01
• IUPAC Name: 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
• SMILES: CC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(Cl)c3Cl)c(Cl)c2)s[nH]c1=O
• InChI: InChI=1S/C19H17Cl3N4O2S/c1-9(2)24-17(23)15-18(27)26-29-19(15)25-10-6-7-13(12(21)8-10)28-14-5-3-4-11(20)16(14)22/h3-9,25H,1-2H3,(H2,23,24)(H,26,27)
• InChIKey: BYTNEMJSSXVUJH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 92.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	6.05
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-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?

The IUPAC name of 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59135046) is 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

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

The canonical SMILES for 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is CC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(Cl)c3Cl)c(Cl)c2)s[nH]c1=O.

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

The InChIKey is BYTNEMJSSXVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2S/c1-9(2)24-17(23)15-18(27)26-29-19(15)25-10-6-7-13(12(21)8-10)28-14-5-3-4-11(20)16(14)22/h3-9,25H,1-2H3,(H2,23,24)(H,26,27).

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

5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 471.80 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).