N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H16ClF3N2O3S — CID 3282520

IUPACN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H16ClF3N2O3S/c1-21(10-12-4-2-3-5-16(12)18(29)31-21)19(30)28-20-27-11-15(32-20)9-13-8-14(22(24,25)26)6-7-17(13)23/h2-8,11H,9-10H2,1H3,(H,27,28,30)
InChIKeyQIBBKCDDTWGYBF-UHFFFAOYSA-N
MW480.90 g/mol
LogP5.52
Rot. Bonds4

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3282520) has the molecular formula C22H16ClF3N2O3S and a molecular weight of 480.90 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3282520
Molecular FormulaC22H16ClF3N2O3S
Molecular Weight480.90 g/mol
Exact Mass480.05
IUPAC NameN-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H16ClF3N2O3S/c1-21(10-12-4-2-3-5-16(12)18(29)31-21)19(30)28-20-27-11-15(32-20)9-13-8-14(22(24,25)26)6-7-17(13)23/h2-8,11H,9-10H2,1H3,(H,27,28,30)
InChIKeyQIBBKCDDTWGYBF-UHFFFAOYSA-N
XLogP5.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 3282520) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is QIBBKCDDTWGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3S/c1-21(10-12-4-2-3-5-16(12)18(29)31-21)19(30)28-20-27-11-15(32-20)9-13-8-14(22(24,25)26)6-7-17(13)23/h2-8,11H,9-10H2,1H3,(H,27,28,30).
What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 480.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3282520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).