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

C17H9N4O4S- — CID 7316181

IUPAC3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C17H10N4O4S/c18-14-12(15(22)20-17-21(14)19-8-26-17)7-11-4-5-13(25-11)9-2-1-3-10(6-9)16(23)24/h1-8,18H,(H,23,24)/p-1/b12-7+,18-14-
InChIKeyGASFUAMXCPRLON-ACGFKXLJSA-M
MW365.35 g/mol
LogP1.56
Rot. Bonds3

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

3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7316181) has the molecular formula C17H9N4O4S- and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7316181
Molecular FormulaC17H9N4O4S-
Molecular Weight365.35 g/mol
Exact Mass365.03
IUPAC Name3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C17H10N4O4S/c18-14-12(15(22)20-17-21(14)19-8-26-17)7-11-4-5-13(25-11)9-2-1-3-10(6-9)16(23)24/h1-8,18H,(H,23,24)/p-1/b12-7+,18-14-
InChIKeyGASFUAMXCPRLON-ACGFKXLJSA-M
XLogP1.56
TPSA122.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.56
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

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
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
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
ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 46252063
ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 4307092
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562
(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2014842
(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
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260196
(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6300922

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (CID 7316181) is 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is [H]/N=C1C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GASFUAMXCPRLON-ACGFKXLJSA-M. The full InChI is InChI=1S/C17H10N4O4S/c18-14-12(15(22)20-17-21(14)19-8-26-17)7-11-4-5-13(25-11)9-2-1-3-10(6-9)16(23)24/h1-8,18H,(H,23,24)/p-1/b12-7+,18-14-.
What are the key properties of 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 365.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7316181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).