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

C21H23N5O6S — CID 3624500

IUPAC5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21
InChIInChI=1S/C21H23N5O6S/c1-29-14-9-12(10-15(30-2)18(14)31-3)8-13-19(22)26-21(23-20(13)28)33-16(24-26)11-17(27)25-4-6-32-7-5-25/h8-10,22H,4-7,11H2,1-3H3/b13-8?,22-19+
InChIKeyDNTQQRFQPDPWNB-OWHLGPIJSA-N
MW473.51 g/mol
LogP1.58
Rot. Bonds6

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

5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3624500) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3624500
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21
InChIInChI=1S/C21H23N5O6S/c1-29-14-9-12(10-15(30-2)18(14)31-3)8-13-19(22)26-21(23-20(13)28)33-16(24-26)11-17(27)25-4-6-32-7-5-25/h8-10,22H,4-7,11H2,1-3H3/b13-8?,22-19+
InChIKeyDNTQQRFQPDPWNB-OWHLGPIJSA-N
XLogP1.58
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[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-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3697057
(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5453813
5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4669647
(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6072569
[4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
CID 6072837
6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5100190
5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3887817
5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3786919
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6378205
6-(furan-2-ylmethylidene)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4284587
5-imino-6-[(7-methoxy-4-oxochromen-3-yl)methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4894223

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3624500) is 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21.
What is the InChIKey of 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DNTQQRFQPDPWNB-OWHLGPIJSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-29-14-9-12(10-15(30-2)18(14)31-3)8-13-19(22)26-21(23-20(13)28)33-16(24-26)11-17(27)25-4-6-32-7-5-25/h8-10,22H,4-7,11H2,1-3H3/b13-8?,22-19+.
What are the key properties of 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 473.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3624500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).