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

C19H14N4O4S — CID 1214196

IUPAC4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C19H14N4O4S/c1-2-15-22-23-16(20)13(17(24)21-19(23)28-15)9-12-7-8-14(27-12)10-3-5-11(6-4-10)18(25)26/h3-9,20H,2H2,1H3,(H,25,26)/b13-9?,20-16+
InChIKeyMTHVSMCZGXHTMW-CIIGZUCCSA-N
MW394.41 g/mol
LogP3.67
Rot. Bonds4

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

4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1214196) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1214196
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C19H14N4O4S/c1-2-15-22-23-16(20)13(17(24)21-19(23)28-15)9-12-7-8-14(27-12)10-3-5-11(6-4-10)18(25)26/h3-9,20H,2H2,1H3,(H,25,26)/b13-9?,20-16+
InChIKeyMTHVSMCZGXHTMW-CIIGZUCCSA-N
XLogP3.67
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.67
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 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 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) is 4-[5-[(2-ethyl-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 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid is [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(CC)=NN21.
What is the InChIKey of 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is MTHVSMCZGXHTMW-CIIGZUCCSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-2-15-22-23-16(20)13(17(24)21-19(23)28-15)9-12-7-8-14(27-12)10-3-5-11(6-4-10)18(25)26/h3-9,20H,2H2,1H3,(H,25,26)/b13-9?,20-16+.
What are the key properties of 4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(2-ethyl-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 394.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-ethyl-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 1214196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).