2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid

C23H21F3N2O3S — CID 19431633

IUPAC2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCCCCc1ccc2c(c1)CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C23H21F3N2O3S/c1-2-3-4-12-5-6-17-13(7-12)8-14(9-19(29)30)23(31)28(17)11-18-27-21-20(26)15(24)10-16(25)22(21)32-18/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,29,30)
InChIKeyKWBDDMYGTIJGHD-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.24
Rot. Bonds7

About 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid

2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431633) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431633
Molecular FormulaC23H21F3N2O3S
Molecular Weight462.49 g/mol
Exact Mass462.12
IUPAC Name2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCCCCc1ccc2c(c1)CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C23H21F3N2O3S/c1-2-3-4-12-5-6-17-13(7-12)8-14(9-19(29)30)23(31)28(17)11-18-27-21-20(26)15(24)10-16(25)22(21)32-18/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,29,30)
InChIKeyKWBDDMYGTIJGHD-UHFFFAOYSA-N
XLogP5.24
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431633) is 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is CCCCc1ccc2c(c1)CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is KWBDDMYGTIJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c1-2-3-4-12-5-6-17-13(7-12)8-14(9-19(29)30)23(31)28(17)11-18-27-21-20(26)15(24)10-16(25)22(21)32-18/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,29,30).
What are the key properties of 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).