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

C20H16N4O4S2 — CID 45106053

IUPAC3-[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
SMILES[H]/N=C1C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)/C(=O)N=C2SN=C(SC(C)C)N2/1
InChIInChI=1S/C20H16N4O4S2/c1-10(2)29-20-23-30-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16-
InChIKeyXGABSGFYKLEURL-CRBDHTPASA-N
MW440.51 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 45106053) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID45106053
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC Name3-[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
SMILES[H]/N=C1C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)/C(=O)N=C2SN=C(SC(C)C)N2/1
InChIInChI=1S/C20H16N4O4S2/c1-10(2)29-20-23-30-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16-
InChIKeyXGABSGFYKLEURL-CRBDHTPASA-N
XLogP4.36
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)/C(=O)N=C2SN=C(SC(C)C)N2/1.
What is the InChIKey of 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?
The InChIKey is XGABSGFYKLEURL-CRBDHTPASA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-10(2)29-20-23-30-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(28-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16-.
What are the key properties of 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?
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 has a molecular weight of 440.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45106053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).