2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

C16H9ClF3N3OS — CID 135500697

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1cccnc1
InChIInChI=1S/C16H9ClF3N3OS/c17-10-3-4-12(11(7-10)16(18,19)20)22-15-23-14(24)13(25-15)6-9-2-1-5-21-8-9/h1-8H,(H,22,23,24)
InChIKeyLGRJZMHRPQXXBQ-UHFFFAOYSA-N
MW383.78 g/mol
LogP4.65
Rot. Bonds2

About 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135500697) has the molecular formula C16H9ClF3N3OS and a molecular weight of 383.78 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135500697
Molecular FormulaC16H9ClF3N3OS
Molecular Weight383.78 g/mol
Exact Mass383.01
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1cccnc1
InChIInChI=1S/C16H9ClF3N3OS/c17-10-3-4-12(11(7-10)16(18,19)20)22-15-23-14(24)13(25-15)6-9-2-1-5-21-8-9/h1-8H,(H,22,23,24)
InChIKeyLGRJZMHRPQXXBQ-UHFFFAOYSA-N
XLogP4.65
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444344
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135486553
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523308
(5Z)-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603029
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279
methyl 4-[(Z)-[2-[4-chloro-2-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135844592
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481588
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844247
2-naphthalen-1-ylimino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523457
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527661
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 135500697) is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1cccnc1.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is LGRJZMHRPQXXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3OS/c17-10-3-4-12(11(7-10)16(18,19)20)22-15-23-14(24)13(25-15)6-9-2-1-5-21-8-9/h1-8H,(H,22,23,24).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 383.78 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135500697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).