3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H8ClF6N5O2S2 — CID 54206534

About 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 54206534) has the molecular formula C17H8ClF6N5O2S2 and a molecular weight of 527.86 g/mol. Its IUPAC name is 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 54206534
• Molecular Formula: C17H8ClF6N5O2S2
• Molecular Weight: 527.86 g/mol
• Exact Mass: 526.97
• IUPAC Name: 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(Nc4nc(C(F)(F)F)c(Cl)s4)c3c2)c1=O
• InChI: InChI=1S/C17H8ClF6N5O2S2/c1-28-9(16(19,20)21)5-10(30)29(15(28)31)6-2-3-8-7(4-6)13(27-33-8)26-14-25-11(12(18)32-14)17(22,23)24/h2-5H,1H3,(H,25,26,27)
• InChIKey: PSWNNDCTWWJTGO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.86
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 54206534) is 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(Nc4nc(C(F)(F)F)c(Cl)s4)c3c2)c1=O.

What is the InChIKey of 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is PSWNNDCTWWJTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N5O2S2/c1-28-9(16(19,20)21)5-10(30)29(15(28)31)6-2-3-8-7(4-6)13(27-33-8)26-14-25-11(12(18)32-14)17(22,23)24/h2-5H,1H3,(H,25,26,27).

What are the key properties of 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 527.86 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 54206534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).