2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid

C22H15F3N2O6S — CID 10005861

IUPAC2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21
InChIInChI=1S/C22H15F3N2O6S/c1-33-20(32)21(9-17(28)29)13-5-3-2-4-12(13)18(30)27(19(21)31)10-16-26-14-8-11(22(23,24)25)6-7-15(14)34-16/h2-8H,9-10H2,1H3,(H,28,29)
InChIKeyJLCAYYNYMHFILN-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid

2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid (PubChem CID 10005861) has the molecular formula C22H15F3N2O6S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid
PubChem CID10005861
Molecular FormulaC22H15F3N2O6S
Molecular Weight492.43 g/mol
Exact Mass492.06
IUPAC Name2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21
InChIInChI=1S/C22H15F3N2O6S/c1-33-20(32)21(9-17(28)29)13-5-3-2-4-12(13)18(30)27(19(21)31)10-16-26-14-8-11(22(23,24)25)6-7-15(14)34-16/h2-8H,9-10H2,1H3,(H,28,29)
InChIKeyJLCAYYNYMHFILN-UHFFFAOYSA-N
XLogP3.38
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid (CID 10005861) is 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid is COC(=O)C1(CC(=O)O)C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid?
The InChIKey is JLCAYYNYMHFILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O6S/c1-33-20(32)21(9-17(28)29)13-5-3-2-4-12(13)18(30)27(19(21)31)10-16-26-14-8-11(22(23,24)25)6-7-15(14)34-16/h2-8H,9-10H2,1H3,(H,28,29).
What are the key properties of 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid?
2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid has a molecular weight of 492.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxycarbonyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).