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

C11H7N3O3S — CID 6900152

IUPAC[(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate
SMILESCc1csc(/C(C#N)=N/OC(=O)c2ccco2)n1
InChIInChI=1S/C11H7N3O3S/c1-7-6-18-10(13-7)8(5-12)14-17-11(15)9-3-2-4-16-9/h2-4,6H,1H3/b14-8+
InChIKeyRRIBYOCICZAVPU-RIYZIHGNSA-N
MW261.26 g/mol
LogP2.13
Rot. Bonds3

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

[(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate (PubChem CID 6900152) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate
PubChem CID6900152
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name[(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate
SMILESCc1csc(/C(C#N)=N/OC(=O)c2ccco2)n1
InChIInChI=1S/C11H7N3O3S/c1-7-6-18-10(13-7)8(5-12)14-17-11(15)9-3-2-4-16-9/h2-4,6H,1H3/b14-8+
InChIKeyRRIBYOCICZAVPU-RIYZIHGNSA-N
XLogP2.13
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
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)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate?
The IUPAC name of [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate (CID 6900152) is [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate.
What is the SMILES notation for [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate?
The canonical SMILES for [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate is Cc1csc(/C(C#N)=N/OC(=O)c2ccco2)n1.
What is the InChIKey of [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate?
The InChIKey is RRIBYOCICZAVPU-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H7N3O3S/c1-7-6-18-10(13-7)8(5-12)14-17-11(15)9-3-2-4-16-9/h2-4,6H,1H3/b14-8+.
What are the key properties of [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate?
[(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] furan-2-carboxylate is sourced from PubChem (CID 6900152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).