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

C19H12ClF3N2O3S — CID 19431630

IUPAC2-[6-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(Cl)ccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12ClF3N2O3S/c20-10-1-2-13-8(4-10)3-9(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-2,4,6,9H,3,5,7H2,(H,26,27)
InChIKeyAYNIMRBWGPLQMZ-UHFFFAOYSA-N
MW440.83 g/mol
LogP4.55
Rot. Bonds4

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

2-[6-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431630) has the molecular formula C19H12ClF3N2O3S and a molecular weight of 440.83 g/mol. Its IUPAC name is 2-[6-chloro-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-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431630
Molecular FormulaC19H12ClF3N2O3S
Molecular Weight440.83 g/mol
Exact Mass440.02
IUPAC Name2-[6-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(Cl)ccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12ClF3N2O3S/c20-10-1-2-13-8(4-10)3-9(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-2,4,6,9H,3,5,7H2,(H,26,27)
InChIKeyAYNIMRBWGPLQMZ-UHFFFAOYSA-N
XLogP4.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 54.55
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-chloro-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-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431630) is 2-[6-chloro-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-chloro-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-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2cc(Cl)ccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[6-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is AYNIMRBWGPLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3S/c20-10-1-2-13-8(4-10)3-9(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-2,4,6,9H,3,5,7H2,(H,26,27).
What are the key properties of 2-[6-chloro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
2-[6-chloro-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 440.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-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 19431630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).