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

C22H19F3N2O3S — CID 22079021

IUPACethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate
SMILESCCOC(=O)CC1Cc2c(C)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C22H19F3N2O3S/c1-3-30-18(28)8-12-7-13-11(2)5-4-6-16(13)27(22(12)29)10-17-26-20-19(25)14(23)9-15(24)21(20)31-17/h4-6,9,12H,3,7-8,10H2,1-2H3
InChIKeyKBYICMBRLOFDRV-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.68
Rot. Bonds5

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

ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate (PubChem CID 22079021) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate
PubChem CID22079021
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Nameethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate
SMILESCCOC(=O)CC1Cc2c(C)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C22H19F3N2O3S/c1-3-30-18(28)8-12-7-13-11(2)5-4-6-16(13)27(22(12)29)10-17-26-20-19(25)14(23)9-15(24)21(20)31-17/h4-6,9,12H,3,7-8,10H2,1-2H3
InChIKeyKBYICMBRLOFDRV-UHFFFAOYSA-N
XLogP4.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 10025907
2-[6-fluoro-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 44305225
ethyl 2-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70687908
2-[2-Oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
CID 9866032
Ethyl-3-(5,7-difluorobenzothiazol-2-ylmethyl)-4-oxo-3-H-phthalazin-1-ylacetate
CID 14519544
ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 15341758
2-[1-[(5,7-Difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
CID 19431610
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
2-[1-[(5,7-Difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
CID 19431614
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
2-[6-Fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
CID 19431617
Ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate
CID 19431618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate (CID 22079021) is ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate is CCOC(=O)CC1Cc2c(C)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate?
The InChIKey is KBYICMBRLOFDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-3-30-18(28)8-12-7-13-11(2)5-4-6-16(13)27(22(12)29)10-17-26-20-19(25)14(23)9-15(24)21(20)31-17/h4-6,9,12H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate?
ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate has a molecular weight of 448.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetate is sourced from PubChem (CID 22079021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).