[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

C23H19N5O6S — CID 6072837

IUPAC[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
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccco3)cc2)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1
InChIInChI=1S/C23H19N5O6S/c24-20-16(12-14-3-5-15(6-4-14)34-22(31)17-2-1-9-33-17)21(30)25-23-28(20)26-18(35-23)13-19(29)27-7-10-32-11-8-27/h1-6,9,12,24H,7-8,10-11,13H2/b16-12-,24-20-
InChIKeyXKPYQBVIZLHELZ-KQMZKAFUSA-N
MW493.50 g/mol
LogP2.37
Rot. Bonds5

About [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

[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 (PubChem CID 6072837) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6072837
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC Name[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
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccco3)cc2)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1
InChIInChI=1S/C23H19N5O6S/c24-20-16(12-14-3-5-15(6-4-14)34-22(31)17-2-1-9-33-17)21(30)25-23-28(20)26-18(35-23)13-19(29)27-7-10-32-11-8-27/h1-6,9,12,24H,7-8,10-11,13H2/b16-12-,24-20-
InChIKeyXKPYQBVIZLHELZ-KQMZKAFUSA-N
XLogP2.37
TPSA137.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.37
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
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-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
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
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
(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
5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3689049
(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
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
[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 2181149
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate
CID 24789771
[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
CID 24789769

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccco3)cc2)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1.
What is the InChIKey of [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?
The InChIKey is XKPYQBVIZLHELZ-KQMZKAFUSA-N. The full InChI is InChI=1S/C23H19N5O6S/c24-20-16(12-14-3-5-15(6-4-14)34-22(31)17-2-1-9-33-17)21(30)25-23-28(20)26-18(35-23)13-19(29)27-7-10-32-11-8-27/h1-6,9,12,24H,7-8,10-11,13H2/b16-12-,24-20-.
What are the key properties of [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?
[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 has a molecular weight of 493.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6072837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).