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

C19H12BrF3N2O3S — CID 19431611

IUPAC2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(Br)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12BrF3N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27)
InChIKeyQCSBSDGXFKSMJA-UHFFFAOYSA-N
MW485.28 g/mol
LogP4.66
Rot. Bonds4

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

2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431611) has the molecular formula C19H12BrF3N2O3S and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431611
Molecular FormulaC19H12BrF3N2O3S
Molecular Weight485.28 g/mol
Exact Mass483.97
IUPAC Name2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(Br)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12BrF3N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27)
InChIKeyQCSBSDGXFKSMJA-UHFFFAOYSA-N
XLogP4.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.66
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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Related Compounds

CID 9866032
CID 9866032
CID 19431610
CID 19431610
CID 19431614
CID 19431614
CID 19431615
CID 19431615
CID 19431617
CID 19431617
CID 19431623
CID 19431623
CID 19431624
CID 19431624
CID 19431625
CID 19431625
CID 19431626
CID 19431626
CID 19431627
CID 19431627
CID 19431630
CID 19431630
CID 19431633
CID 19431633

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-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-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431611) is 2-[5-bromo-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-[5-bromo-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-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2c(Br)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is QCSBSDGXFKSMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27).
What are the key properties of 2-[5-bromo-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
2-[5-bromo-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 485.28 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-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 19431611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).