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

C21H17F3N2O3S — CID 19431615

IUPAC2-[5-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCCc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C21H17F3N2O3S/c1-2-10-4-3-5-15-12(10)6-11(7-17(27)28)21(29)26(15)9-16-25-19-18(24)13(22)8-14(23)20(19)30-16/h3-5,8,11H,2,6-7,9H2,1H3,(H,27,28)
InChIKeySXMLKYTYHSPUGK-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.46
Rot. Bonds5

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

2-[5-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431615) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[5-ethyl-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-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431615
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name2-[5-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCCc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C21H17F3N2O3S/c1-2-10-4-3-5-15-12(10)6-11(7-17(27)28)21(29)26(15)9-16-25-19-18(24)13(22)8-14(23)20(19)30-16/h3-5,8,11H,2,6-7,9H2,1H3,(H,27,28)
InChIKeySXMLKYTYHSPUGK-UHFFFAOYSA-N
XLogP4.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.46
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 44591719
CID 44591719
CID 10025907
CID 10025907
CID 44305225
CID 44305225
CID 9866032
CID 9866032
CID 10252573
CID 10252573
CID 10319955
CID 10319955
CID 19431610
CID 19431610
CID 19431611
CID 19431611
CID 19431614
CID 19431614
CID 19431617
CID 19431617
CID 19431623
CID 19431623
CID 19431624
CID 19431624

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-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-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431615) is 2-[5-ethyl-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-ethyl-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-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is CCc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[5-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is SXMLKYTYHSPUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-2-10-4-3-5-15-12(10)6-11(7-17(27)28)21(29)26(15)9-16-25-19-18(24)13(22)8-14(23)20(19)30-16/h3-5,8,11H,2,6-7,9H2,1H3,(H,27,28).
What are the key properties of 2-[5-ethyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
2-[5-ethyl-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 434.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-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 19431615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).