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

C25H18F3N3O5S — CID 70273736

IUPAC2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid
SMILESCC#CC(Oc1ccc(C)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1)C(=O)O
InChIInChI=1S/C25H18F3N3O5S/c1-4-5-18(23(33)34)36-15-8-6-13(2)16(11-15)22-17-10-14(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)35/h6-12,18H,1-3H3,(H,33,34)
InChIKeyLJOJFEDUYFXQLL-UHFFFAOYSA-N
MW529.50 g/mol
LogP4.00
Rot. Bonds5

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

2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid (PubChem CID 70273736) has the molecular formula C25H18F3N3O5S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid
PubChem CID70273736
Molecular FormulaC25H18F3N3O5S
Molecular Weight529.50 g/mol
Exact Mass529.09
IUPAC Name2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid
SMILESCC#CC(Oc1ccc(C)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1)C(=O)O
InChIInChI=1S/C25H18F3N3O5S/c1-4-5-18(23(33)34)36-15-8-6-13(2)16(11-15)22-17-10-14(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)35/h6-12,18H,1-3H3,(H,33,34)
InChIKeyLJOJFEDUYFXQLL-UHFFFAOYSA-N
XLogP4.00
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid?
The IUPAC name of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid (CID 70273736) is 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid.
What is the SMILES notation for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid?
The canonical SMILES for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid is CC#CC(Oc1ccc(C)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1)C(=O)O.
What is the InChIKey of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid?
The InChIKey is LJOJFEDUYFXQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5S/c1-4-5-18(23(33)34)36-15-8-6-13(2)16(11-15)22-17-10-14(7-9-19(17)37-29-22)31-21(32)12-20(25(26,27)28)30(3)24(31)35/h6-12,18H,1-3H3,(H,33,34).
What are the key properties of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid?
2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid has a molecular weight of 529.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]pent-3-ynoic acid is sourced from PubChem (CID 70273736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).