5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one

C18H13ClF3N3OS — CID 138111951

IUPAC5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one
SMILESCN(C)C1=NC(=O)C(=Cc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C18H13ClF3N3OS/c1-25(2)17-24-16(26)14(27-17)7-10-3-5-11(6-4-10)15-13(19)8-12(9-23-15)18(20,21)22/h3-9H,1-2H3
InChIKeyOLVKSRZTQFAQCB-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.95
Rot. Bonds2

About 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one (PubChem CID 138111951) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one
PubChem CID138111951
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one
SMILESCN(C)C1=NC(=O)C(=Cc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C18H13ClF3N3OS/c1-25(2)17-24-16(26)14(27-17)7-10-3-5-11(6-4-10)15-13(19)8-12(9-23-15)18(20,21)22/h3-9H,1-2H3
InChIKeyOLVKSRZTQFAQCB-UHFFFAOYSA-N
XLogP4.95
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one (CID 138111951) is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one is CN(C)C1=NC(=O)C(=Cc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)S1.
What is the InChIKey of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one?
The InChIKey is OLVKSRZTQFAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c1-25(2)17-24-16(26)14(27-17)7-10-3-5-11(6-4-10)15-13(19)8-12(9-23-15)18(20,21)22/h3-9H,1-2H3.
What are the key properties of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one?
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one has a molecular weight of 411.84 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one is sourced from PubChem (CID 138111951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).