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

C19H15N5O3S — CID 4640891

IUPAC6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C19H15N5O3S/c1-26-14-6-5-11(9-15(14)27-2)8-13-16(20)24-19(22-17(13)25)28-18(23-24)12-4-3-7-21-10-12/h3-10,20H,1-2H3/b13-8?,20-16+
InChIKeyHPXBBDJIHXQRHT-GXOKJZEKSA-N
MW393.43 g/mol
LogP2.77
Rot. Bonds4

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

6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4640891) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4640891
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C19H15N5O3S/c1-26-14-6-5-11(9-15(14)27-2)8-13-16(20)24-19(22-17(13)25)28-18(23-24)12-4-3-7-21-10-12/h3-10,20H,1-2H3/b13-8?,20-16+
InChIKeyHPXBBDJIHXQRHT-GXOKJZEKSA-N
XLogP2.77
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.77
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'}

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Related Compounds

5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4680398
(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
[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
(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
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
[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
(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
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
CID 2003441
(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
[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 3559973
[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 4669491

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4640891) is 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OC)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HPXBBDJIHXQRHT-GXOKJZEKSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-26-14-6-5-11(9-15(14)27-2)8-13-16(20)24-19(22-17(13)25)28-18(23-24)12-4-3-7-21-10-12/h3-10,20H,1-2H3/b13-8?,20-16+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 393.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4640891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).