5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H19N5O3S — CID 4680398

IUPAC5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C25H19N5O3S/c1-32-21-13-17(9-10-20(21)33-15-16-6-3-2-4-7-16)12-19-22(26)30-25(28-23(19)31)34-24(29-30)18-8-5-11-27-14-18/h2-14,26H,15H2,1H3/b19-12?,26-22+
InChIKeyMYCOSCDLPLGARE-HUSVWTDCSA-N
MW469.53 g/mol
LogP4.34
Rot. Bonds6

About 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4680398) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4680398
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Name5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C25H19N5O3S/c1-32-21-13-17(9-10-20(21)33-15-16-6-3-2-4-7-16)12-19-22(26)30-25(28-23(19)31)34-24(29-30)18-8-5-11-27-14-18/h2-14,26H,15H2,1H3/b19-12?,26-22+
InChIKeyMYCOSCDLPLGARE-HUSVWTDCSA-N
XLogP4.34
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4640891
(6Z)-5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019678
(6Z)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2018880
(6Z)-6-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2001718
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2029058
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019634
(6Z)-6-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2035205
[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
CID 2007576
[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 5126299
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2008899
6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4859257
6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3305481

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4680398) is 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21.
What is the InChIKey of 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MYCOSCDLPLGARE-HUSVWTDCSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-32-21-13-17(9-10-20(21)33-15-16-6-3-2-4-7-16)12-19-22(26)30-25(28-23(19)31)34-24(29-30)18-8-5-11-27-14-18/h2-14,26H,15H2,1H3/b19-12?,26-22+.
What are the key properties of 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 469.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4680398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).