2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C15H8Cl2F3N3O2S — CID 10093672

IUPAC2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25)
InChIKeyGLLLSFSHYFLEMU-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.73
Rot. Bonds3

About 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 10093672) has the molecular formula C15H8Cl2F3N3O2S and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID10093672
Molecular FormulaC15H8Cl2F3N3O2S
Molecular Weight422.22 g/mol
Exact Mass420.97
IUPAC Name2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25)
InChIKeyGLLLSFSHYFLEMU-UHFFFAOYSA-N
XLogP4.73
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 10093672) is 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is GLLLSFSHYFLEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25).
What are the key properties of 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 422.22 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 10093672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).