sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate

C23H17F3N3NaO5S — CID 23665655

IUPACsodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
SMILESCc1ccc(OC(C)C(=O)[O-])c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.[Na+]
InChIInChI=1S/C23H18F3N3O5S.Na/c1-11-4-6-16(34-12(2)21(31)32)14(8-11)20-15-9-13(5-7-17(15)35-27-20)29-19(30)10-18(23(24,25)26)28(3)22(29)33;/h4-10,12H,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyIDXPXKRUYIYZFD-UHFFFAOYSA-M
MW527.46 g/mol
LogP-0.34
Rot. Bonds5

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

sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (PubChem CID 23665655) has the molecular formula C23H17F3N3NaO5S and a molecular weight of 527.46 g/mol. Its IUPAC name is sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Namesodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
PubChem CID23665655
Molecular FormulaC23H17F3N3NaO5S
Molecular Weight527.46 g/mol
Exact Mass527.07
IUPAC Namesodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
SMILESCc1ccc(OC(C)C(=O)[O-])c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.[Na+]
InChIInChI=1S/C23H18F3N3O5S.Na/c1-11-4-6-16(34-12(2)21(31)32)14(8-11)20-15-9-13(5-7-17(15)35-27-20)29-19(30)10-18(23(24,25)26)28(3)22(29)33;/h4-10,12H,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyIDXPXKRUYIYZFD-UHFFFAOYSA-M
XLogP-0.34
TPSA106.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The IUPAC name of sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (CID 23665655) is sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.
What is the SMILES notation for sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The canonical SMILES for sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is Cc1ccc(OC(C)C(=O)[O-])c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.[Na+].
What is the InChIKey of sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
The InChIKey is IDXPXKRUYIYZFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18F3N3O5S.Na/c1-11-4-6-16(34-12(2)21(31)32)14(8-11)20-15-9-13(5-7-17(15)35-27-20)29-19(30)10-18(23(24,25)26)28(3)22(29)33;/h4-10,12H,1-3H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?
sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate has a molecular weight of 527.46 g/mol, XLogP of -0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is sourced from PubChem (CID 23665655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).