2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid

C18H11F3N4O4S — CID 54194221

IUPAC2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c2cccnc2n(Cc2nc3ccc(C(F)(F)F)cc3s2)c1=O
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)9-3-4-11-12(6-9)30-13(23-11)7-24-15-10(2-1-5-22-15)16(28)25(17(24)29)8-14(26)27/h1-6H,7-8H2,(H,26,27)
InChIKeyPKQMIMHCKPEIRI-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.32
Rot. Bonds4

About 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid

2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 54194221) has the molecular formula C18H11F3N4O4S and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID54194221
Molecular FormulaC18H11F3N4O4S
Molecular Weight436.37 g/mol
Exact Mass436.05
IUPAC Name2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c2cccnc2n(Cc2nc3ccc(C(F)(F)F)cc3s2)c1=O
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)9-3-4-11-12(6-9)30-13(23-11)7-24-15-10(2-1-5-22-15)16(28)25(17(24)29)8-14(26)27/h1-6H,7-8H2,(H,26,27)
InChIKeyPKQMIMHCKPEIRI-UHFFFAOYSA-N
XLogP2.32
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid (CID 54194221) is 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid is O=C(O)Cn1c(=O)c2cccnc2n(Cc2nc3ccc(C(F)(F)F)cc3s2)c1=O.
What is the InChIKey of 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is PKQMIMHCKPEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O4S/c19-18(20,21)9-3-4-11-12(6-9)30-13(23-11)7-24-15-10(2-1-5-22-15)16(28)25(17(24)29)8-14(26)27/h1-6H,7-8H2,(H,26,27).
What are the key properties of 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid?
2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 436.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 54194221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).