N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate

C13H14N2O3S — CID 139079327

IUPACN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate
SMILESCSc1ccc(/C=N/NC(=O)c2ccco2)cc1.O
InChIInChI=1S/C13H12N2O2S.H2O/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12;/h2-9H,1H3,(H,15,16);1H2/b14-9+;
InChIKeyXJVCVHSCXDLNAO-KYIGKLDSSA-N
MW278.33 g/mol
LogP1.94
Rot. Bonds4

About N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate

N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate (PubChem CID 139079327) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate
PubChem CID139079327
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate
SMILESCSc1ccc(/C=N/NC(=O)c2ccco2)cc1.O
InChIInChI=1S/C13H12N2O2S.H2O/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12;/h2-9H,1H3,(H,15,16);1H2/b14-9+;
InChIKeyXJVCVHSCXDLNAO-KYIGKLDSSA-N
XLogP1.94
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate?
The IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate (CID 139079327) is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate.
What is the SMILES notation for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate?
The canonical SMILES for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate is CSc1ccc(/C=N/NC(=O)c2ccco2)cc1.O.
What is the InChIKey of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate?
The InChIKey is XJVCVHSCXDLNAO-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H12N2O2S.H2O/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12;/h2-9H,1H3,(H,15,16);1H2/b14-9+;.
What are the key properties of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate?
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate has a molecular weight of 278.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide;hydrate is sourced from PubChem (CID 139079327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).