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

C18H15N5O2S — CID 46252955

IUPAC(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(OCC)cc2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C18H15N5O2S/c1-2-25-14-7-5-12(6-8-14)22-9-3-4-13(22)10-15-16(19)23-18(21-17(15)24)26-11-20-23/h3-11,19H,2H2,1H3/b15-10+,19-16-
InChIKeyMDHUUZZJMYMORV-FMHQMPOISA-N
MW365.42 g/mol
LogP3.12
Rot. Bonds4

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

(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252955) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252955
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(OCC)cc2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C18H15N5O2S/c1-2-25-14-7-5-12(6-8-14)22-9-3-4-13(22)10-15-16(19)23-18(21-17(15)24)26-11-20-23/h3-11,19H,2H2,1H3/b15-10+,19-16-
InChIKeyMDHUUZZJMYMORV-FMHQMPOISA-N
XLogP3.12
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.12
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252981
(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253010
(6E)-6-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253059
(6E)-2-ethyl-5-imino-6-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252984
(6E)-2-butyl-5-imino-6-[[1-(4-propan-2-ylphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253033
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041932
(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51520001
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6297155
(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253152
(6E)-6-[[1-[2-(4-ethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260080
[4-[(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 71949160
[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 30348304

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252955) is (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccc(OCC)cc2)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MDHUUZZJMYMORV-FMHQMPOISA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-2-25-14-7-5-12(6-8-14)22-9-3-4-13(22)10-15-16(19)23-18(21-17(15)24)26-11-20-23/h3-11,19H,2H2,1H3/b15-10+,19-16-.
What are the key properties of (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 365.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).