[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate

C26H20F3N3O4S — CID 151079146

IUPAC[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate
SMILESCCCC(=Cc1ccccc1)C(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C26H20F3N3O4S/c1-2-7-16(14-15-8-4-3-5-9-15)24(35)36-23-19(22(34)32-25-30-12-13-37-25)21(33)17-10-6-11-18(20(17)31-23)26(27,28)29/h3-6,8-14H,2,7H2,1H3,(H,31,33)(H,30,32,34)
InChIKeyMJTCVBXOBSNQRV-UHFFFAOYSA-N
MW527.52 g/mol
LogP6.04
Rot. Bonds7

About [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate

[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate (PubChem CID 151079146) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate.

Molecular Properties

Compound Name[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate
PubChem CID151079146
Molecular FormulaC26H20F3N3O4S
Molecular Weight527.52 g/mol
Exact Mass527.11
IUPAC Name[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate
SMILESCCCC(=Cc1ccccc1)C(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C26H20F3N3O4S/c1-2-7-16(14-15-8-4-3-5-9-15)24(35)36-23-19(22(34)32-25-30-12-13-37-25)21(33)17-10-6-11-18(20(17)31-23)26(27,28)29/h3-6,8-14H,2,7H2,1H3,(H,31,33)(H,30,32,34)
InChIKeyMJTCVBXOBSNQRV-UHFFFAOYSA-N
XLogP6.04
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate?
The IUPAC name of [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate (CID 151079146) is [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate.
What is the SMILES notation for [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate?
The canonical SMILES for [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate is CCCC(=Cc1ccccc1)C(=O)Oc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate?
The InChIKey is MJTCVBXOBSNQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c1-2-7-16(14-15-8-4-3-5-9-15)24(35)36-23-19(22(34)32-25-30-12-13-37-25)21(33)17-10-6-11-18(20(17)31-23)26(27,28)29/h3-6,8-14H,2,7H2,1H3,(H,31,33)(H,30,32,34).
What are the key properties of [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate?
[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate has a molecular weight of 527.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl] 2-benzylidenepentanoate is sourced from PubChem (CID 151079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).