N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine

C18H17ClFN3O2S2 — CID 134458849

About N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine

N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 134458849) has the molecular formula C18H17ClFN3O2S2 and a molecular weight of 425.94 g/mol. Its IUPAC name is N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• PubChem CID: 134458849
• Molecular Formula: C18H17ClFN3O2S2
• Molecular Weight: 425.94 g/mol
• Exact Mass: 425.04
• IUPAC Name: N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• SMILES: COc1ccc(CN(Sc2cc(Cl)c(N)cc2F)c2nccs2)c(OC)c1
• InChI: InChI=1S/C18H17ClFN3O2S2/c1-24-12-4-3-11(16(7-12)25-2)10-23(18-22-5-6-26-18)27-17-8-13(19)15(21)9-14(17)20/h3-9H,10,21H2,1-2H3
• InChIKey: JSWKASVJYZKKDQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.94
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?

The IUPAC name of N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 134458849) is N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccc(CN(Sc2cc(Cl)c(N)cc2F)c2nccs2)c(OC)c1.

What is the InChIKey of N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?

The InChIKey is JSWKASVJYZKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S2/c1-24-12-4-3-11(16(7-12)25-2)10-23(18-22-5-6-26-18)27-17-8-13(19)15(21)9-14(17)20/h3-9H,10,21H2,1-2H3.

What are the key properties of N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?

N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 425.94 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 134458849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).