2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one

C17H13ClF3N5OS2 — CID 69014207

IUPAC2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3nsnc3Cl)CC2)SC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N5OS2/c18-13-14(24-29-23-13)25-5-7-26(8-6-25)16-22-15(27)12(28-16)9-10-1-3-11(4-2-10)17(19,20)21/h1-4,9H,5-8H2
InChIKeyGRJJKVFDEPNIQU-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.00
Rot. Bonds2

About 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one

2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 69014207) has the molecular formula C17H13ClF3N5OS2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID69014207
Molecular FormulaC17H13ClF3N5OS2
Molecular Weight459.91 g/mol
Exact Mass459.02
IUPAC Name2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3nsnc3Cl)CC2)SC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N5OS2/c18-13-14(24-29-23-13)25-5-7-26(8-6-25)16-22-15(27)12(28-16)9-10-1-3-11(4-2-10)17(19,20)21/h1-4,9H,5-8H2
InChIKeyGRJJKVFDEPNIQU-UHFFFAOYSA-N
XLogP4.00
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (CID 69014207) is 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3nsnc3Cl)CC2)SC1=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is GRJJKVFDEPNIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS2/c18-13-14(24-29-23-13)25-5-7-26(8-6-25)16-22-15(27)12(28-16)9-10-1-3-11(4-2-10)17(19,20)21/h1-4,9H,5-8H2.
What are the key properties of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 459.91 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69014207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).