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

C20H13F3N2O4S — CID 10025907

IUPAC2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F3N2O4S/c21-20(22,23)10-5-6-15-14(7-10)24-16(30-15)9-25-18(28)12-4-2-1-3-11(12)13(19(25)29)8-17(26)27/h1-7,13H,8-9H2,(H,26,27)
InChIKeyGYADFMDRLFWFST-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.06
Rot. Bonds4

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

2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid (PubChem CID 10025907) has the molecular formula C20H13F3N2O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
PubChem CID10025907
Molecular FormulaC20H13F3N2O4S
Molecular Weight434.40 g/mol
Exact Mass434.05
IUPAC Name2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21
InChIInChI=1S/C20H13F3N2O4S/c21-20(22,23)10-5-6-15-14(7-10)24-16(30-15)9-25-18(28)12-4-2-1-3-11(12)13(19(25)29)8-17(26)27/h1-7,13H,8-9H2,(H,26,27)
InChIKeyGYADFMDRLFWFST-UHFFFAOYSA-N
XLogP4.06
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid (CID 10025907) is 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is GYADFMDRLFWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4S/c21-20(22,23)10-5-6-15-14(7-10)24-16(30-15)9-25-18(28)12-4-2-1-3-11(12)13(19(25)29)8-17(26)27/h1-7,13H,8-9H2,(H,26,27).
What are the key properties of 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid?
2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 434.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).