(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H14ClF3N4O3S — CID 2283706

IUPAC(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C21H14ClF3N4O3S/c22-15-3-1-2-4-16(15)32-10-9-31-13-7-5-12(6-8-13)11-14-17(26)29-20(27-18(14)30)33-19(28-29)21(23,24)25/h1-8,11,26H,9-10H2/b14-11-,26-17-
InChIKeyKIABEGSUFYLNGK-VNRORYCDSA-N
MW494.88 g/mol
LogP4.98
Rot. Bonds6

About (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2283706) has the molecular formula C21H14ClF3N4O3S and a molecular weight of 494.88 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2283706
Molecular FormulaC21H14ClF3N4O3S
Molecular Weight494.88 g/mol
Exact Mass494.04
IUPAC Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C21H14ClF3N4O3S/c22-15-3-1-2-4-16(15)32-10-9-31-13-7-5-12(6-8-13)11-14-17(26)29-20(27-18(14)30)33-19(28-29)21(23,24)25/h1-8,11,26H,9-10H2/b14-11-,26-17-
InChIKeyKIABEGSUFYLNGK-VNRORYCDSA-N
XLogP4.98
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499098
N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
CID 46254117
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
(6E)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742162
6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3407386
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2910764
N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenoxy]ethoxy]phenyl]acetamide
CID 46254118
(6Z)-2-ethyl-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518443
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161497
(6Z)-6-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46498780
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252329
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2283706) is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1.
What is the InChIKey of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KIABEGSUFYLNGK-VNRORYCDSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S/c22-15-3-1-2-4-16(15)32-10-9-31-13-7-5-12(6-8-13)11-14-17(26)29-20(27-18(14)30)33-19(28-29)21(23,24)25/h1-8,11,26H,9-10H2/b14-11-,26-17-.
What are the key properties of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 494.88 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2283706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).