3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid

C24H16N4O4S — CID 68668393

IUPAC3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\N=C2SC(c3ccccc3C)=NN2C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C24H16N4O4S/c1-13-5-2-3-8-17(13)21-27-28-22(29)18(20(25)26-24(28)33-21)12-16-9-10-19(32-16)14-6-4-7-15(11-14)23(30)31/h2-12,25H,1H3,(H,30,31)/b18-12?,25-20-
InChIKeyWZZZQAGFGNXBSF-ZKCTWBPASA-N
MW456.48 g/mol
LogP4.62
Rot. Bonds4

About 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 68668393) has the molecular formula C24H16N4O4S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID68668393
Molecular FormulaC24H16N4O4S
Molecular Weight456.48 g/mol
Exact Mass456.09
IUPAC Name3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\N=C2SC(c3ccccc3C)=NN2C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C24H16N4O4S/c1-13-5-2-3-8-17(13)21-27-28-22(29)18(20(25)26-24(28)33-21)12-16-9-10-19(32-16)14-6-4-7-15(11-14)23(30)31/h2-12,25H,1H3,(H,30,31)/b18-12?,25-20-
InChIKeyWZZZQAGFGNXBSF-ZKCTWBPASA-N
XLogP4.62
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 2184001
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 7316182
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
CID 126123771
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 2277532
ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3420592
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
3-[5-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 45106053
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (CID 68668393) is 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is [H]/N=C1\N=C2SC(c3ccccc3C)=NN2C(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is WZZZQAGFGNXBSF-ZKCTWBPASA-N. The full InChI is InChI=1S/C24H16N4O4S/c1-13-5-2-3-8-17(13)21-27-28-22(29)18(20(25)26-24(28)33-21)12-16-9-10-19(32-16)14-6-4-7-15(11-14)23(30)31/h2-12,25H,1H3,(H,30,31)/b18-12?,25-20-.
What are the key properties of 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 456.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[7-imino-2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 68668393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).