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

C17H10N4O4S — CID 7316182

IUPAC3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
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)/b12-7+,18-14-
InChIKeyGASFUAMXCPRLON-ACGFKXLJSA-N
MW366.36 g/mol
LogP2.89
Rot. Bonds3

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

3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 7316182) has the molecular formula C17H10N4O4S and a molecular weight of 366.36 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]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID7316182
Molecular FormulaC17H10N4O4S
Molecular Weight366.36 g/mol
Exact Mass366.04
IUPAC Name3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
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)/b12-7+,18-14-
InChIKeyGASFUAMXCPRLON-ACGFKXLJSA-N
XLogP2.89
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.89
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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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]benzoic acid?
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]benzoic acid (CID 7316182) is 3-[5-[(E)-(5-imino-7-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-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid?
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]benzoic acid 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]benzoic acid?
The InChIKey is GASFUAMXCPRLON-ACGFKXLJSA-N. 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)/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]benzoic acid?
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 366.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzoic acid is sourced from PubChem (CID 7316182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).