4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide

C18H12ClF3N2O2S — CID 135441321

IUPAC4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide
SMILESO=C(/N=C1\NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-13-6-4-11(5-7-13)15(25)23-17-24-16(26)14(27-17)9-10-2-1-3-12(8-10)18(20,21)22/h1-8,14H,9H2,(H,23,24,25,26)
InChIKeyKXPAJSAIUIKHHH-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.33
Rot. Bonds3

About 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 135441321) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID135441321
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide
SMILESO=C(/N=C1\NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-13-6-4-11(5-7-13)15(25)23-17-24-16(26)14(27-17)9-10-2-1-3-12(8-10)18(20,21)22/h1-8,14H,9H2,(H,23,24,25,26)
InChIKeyKXPAJSAIUIKHHH-UHFFFAOYSA-N
XLogP4.33
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide (CID 135441321) is 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide is O=C(/N=C1\NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is KXPAJSAIUIKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-13-6-4-11(5-7-13)15(25)23-17-24-16(26)14(27-17)9-10-2-1-3-12(8-10)18(20,21)22/h1-8,14H,9H2,(H,23,24,25,26).
What are the key properties of 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide?
4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 412.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 135441321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).