5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

C22H19F3N4O3S2 — CID 21358001

About 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21358001) has the molecular formula C22H19F3N4O3S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
• PubChem CID: 21358001
• Molecular Formula: C22H19F3N4O3S2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.09
• IUPAC Name: 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)s2)cc(OC)c1OC
• InChI: InChI=1S/C22H19F3N4O3S2/c1-30-15-8-13(9-16(31-2)17(15)32-3)27-21-29-19(26)18(34-21)20-28-14(10-33-20)11-4-6-12(7-5-11)22(23,24)25/h4-10H,26H2,1-3H3,(H,27,29)
• InChIKey: BZOLAPGXLLGIAF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 91.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?

The IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 21358001) is 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?

The canonical SMILES for 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)s2)cc(OC)c1OC.

What is the InChIKey of 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?

The InChIKey is BZOLAPGXLLGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S2/c1-30-15-8-13(9-16(31-2)17(15)32-3)27-21-29-19(26)18(34-21)20-28-14(10-33-20)11-4-6-12(7-5-11)22(23,24)25/h4-10H,26H2,1-3H3,(H,27,29).

What are the key properties of 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?

5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 508.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21358001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).