4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid

C24H19ClF3N3O5S — CID 67558488

About 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid

4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid (PubChem CID 67558488) has the molecular formula C24H19ClF3N3O5S and a molecular weight of 553.95 g/mol. Its IUPAC name is 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid
• PubChem CID: 67558488
• Molecular Formula: C24H19ClF3N3O5S
• Molecular Weight: 553.95 g/mol
• Exact Mass: 553.07
• IUPAC Name: 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid
• SMILES: Cc1ccc(OC(CCCl)C(=O)O)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
• InChI: InChI=1S/C24H19ClF3N3O5S/c1-12-3-5-16(36-17(7-8-25)22(33)34)14(9-12)21-15-10-13(4-6-18(15)37-29-21)31-20(32)11-19(24(26,27)28)30(2)23(31)35/h3-6,9-11,17H,7-8H2,1-2H3,(H,33,34)
• InChIKey: MQKWSPHGFLRVPP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.95
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid?

The IUPAC name of 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid (CID 67558488) is 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid.

What is the SMILES notation for 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid?

The canonical SMILES for 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid is Cc1ccc(OC(CCCl)C(=O)O)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.

What is the InChIKey of 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid?

The InChIKey is MQKWSPHGFLRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5S/c1-12-3-5-16(36-17(7-8-25)22(33)34)14(9-12)21-15-10-13(4-6-18(15)37-29-21)31-20(32)11-19(24(26,27)28)30(2)23(31)35/h3-6,9-11,17H,7-8H2,1-2H3,(H,33,34).

What are the key properties of 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid?

4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid has a molecular weight of 553.95 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 67558488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).