6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H18F3N5O2S — CID 3641655

IUPAC6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C21H18F3N5O2S/c1-4-31-15-7-5-14(6-8-15)28-11(2)9-13(12(28)3)10-16-17(25)29-20(26-18(16)30)32-19(27-29)21(22,23)24/h5-10,25H,4H2,1-3H3/b16-10?,25-17+
InChIKeyFVNMTLPVWMQJFO-RHBWECFFSA-N
MW461.47 g/mol
LogP4.67
Rot. Bonds4

About 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3641655) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3641655
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C21H18F3N5O2S/c1-4-31-15-7-5-14(6-8-15)28-11(2)9-13(12(28)3)10-16-17(25)29-20(26-18(16)30)32-19(27-29)21(22,23)24/h5-10,25H,4H2,1-3H3/b16-10?,25-17+
InChIKeyFVNMTLPVWMQJFO-RHBWECFFSA-N
XLogP4.67
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.67
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3471058
6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3830667
(6E)-6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46500169
6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3361248
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6059782
(6Z)-6-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6224665
6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271629
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6181664
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6391959
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-butyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6284720
(6Z)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6067374
(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2021971

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3641655) is 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)N=C2SC(C(F)(F)F)=NN21.
What is the InChIKey of 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is FVNMTLPVWMQJFO-RHBWECFFSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-4-31-15-7-5-14(6-8-15)28-11(2)9-13(12(28)3)10-16-17(25)29-20(26-18(16)30)32-19(27-29)21(22,23)24/h5-10,25H,4H2,1-3H3/b16-10?,25-17+.
What are the key properties of 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 461.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3641655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).