[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate

C11H9N3O4S — CID 6899333

IUPAC[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate
SMILESCc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1
InChIInChI=1S/C11H9N3O4S/c1-6-5-19-10(13-6)8(9(12)15)14-18-11(16)7-3-2-4-17-7/h2-5H,1H3,(H2,12,15)/b14-8+
InChIKeyVZMCGFXEOVIGQX-RIYZIHGNSA-N
MW279.28 g/mol
LogP1.09
Rot. Bonds4

About [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate

[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate (PubChem CID 6899333) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate
PubChem CID6899333
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate
SMILESCc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1
InChIInChI=1S/C11H9N3O4S/c1-6-5-19-10(13-6)8(9(12)15)14-18-11(16)7-3-2-4-17-7/h2-5H,1H3,(H2,12,15)/b14-8+
InChIKeyVZMCGFXEOVIGQX-RIYZIHGNSA-N
XLogP1.09
TPSA107.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate?
The IUPAC name of [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate (CID 6899333) is [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate.
What is the SMILES notation for [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate?
The canonical SMILES for [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate is Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1.
What is the InChIKey of [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate?
The InChIKey is VZMCGFXEOVIGQX-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-6-5-19-10(13-6)8(9(12)15)14-18-11(16)7-3-2-4-17-7/h2-5H,1H3,(H2,12,15)/b14-8+.
What are the key properties of [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate?
[(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-amino-1-(4-methyl-1,3-thiazol-2-yl)-2-oxoethylidene]amino] furan-2-carboxylate is sourced from PubChem (CID 6899333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).