N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide

C17H9ClF3NO2S — CID 17015309

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C17H9ClF3NO2S/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-8H,(H,22,23)
InChIKeyMTIXGKMRMGDBAL-UHFFFAOYSA-N
MW383.78 g/mol
LogP5.19
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide (PubChem CID 17015309) has the molecular formula C17H9ClF3NO2S and a molecular weight of 383.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
PubChem CID17015309
Molecular FormulaC17H9ClF3NO2S
Molecular Weight383.78 g/mol
Exact Mass383.00
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C17H9ClF3NO2S/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-8H,(H,22,23)
InChIKeyMTIXGKMRMGDBAL-UHFFFAOYSA-N
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide (CID 17015309) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2ccccc2c(=O)s1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide?
The InChIKey is MTIXGKMRMGDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3NO2S/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-8H,(H,22,23).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide has a molecular weight of 383.78 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 17015309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).