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

C20H19N5O2S — CID 46253010

IUPAC(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(OC)cc2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C20H19N5O2S/c1-3-5-17-23-25-18(21)16(19(26)22-20(25)28-17)12-14-6-4-11-24(14)13-7-9-15(27-2)10-8-13/h4,6-12,21H,3,5H2,1-2H3/b16-12+,21-18-
InChIKeyJBHGPXUCKIAZBU-RUOGQWHWSA-N
MW393.47 g/mol
LogP3.91
Rot. Bonds5

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

(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253010) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46253010
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(OC)cc2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C20H19N5O2S/c1-3-5-17-23-25-18(21)16(19(26)22-20(25)28-17)12-14-6-4-11-24(14)13-7-9-15(27-2)10-8-13/h4,6-12,21H,3,5H2,1-2H3/b16-12+,21-18-
InChIKeyJBHGPXUCKIAZBU-RUOGQWHWSA-N
XLogP3.91
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.91
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)-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)-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)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253040
(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-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253029
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252955
(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253119
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6147472
6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4107871

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccc(OC)cc2)/C(=O)N=C2SC(CCC)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JBHGPXUCKIAZBU-RUOGQWHWSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-5-17-23-25-18(21)16(19(26)22-20(25)28-17)12-14-6-4-11-24(14)13-7-9-15(27-2)10-8-13/h4,6-12,21H,3,5H2,1-2H3/b16-12+,21-18-.
What are the key properties of (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 393.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).