N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide

C13H13N3O2S — CID 6303866

IUPACN-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide
SMILESC=CCN1C(=O)CS/C1=N/NC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-2-8-16-11(17)9-19-13(16)15-14-12(18)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,18)/b15-13+
InChIKeyWWNSQFHDHDSWNL-FYWRMAATSA-N
MW275.33 g/mol
LogP1.45
Rot. Bonds4

About N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide

N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide (PubChem CID 6303866) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide
PubChem CID6303866
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide
SMILESC=CCN1C(=O)CS/C1=N/NC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-2-8-16-11(17)9-19-13(16)15-14-12(18)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,18)/b15-13+
InChIKeyWWNSQFHDHDSWNL-FYWRMAATSA-N
XLogP1.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide?
The IUPAC name of N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide (CID 6303866) is N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide.
What is the SMILES notation for N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide?
The canonical SMILES for N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide is C=CCN1C(=O)CS/C1=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide?
The InChIKey is WWNSQFHDHDSWNL-FYWRMAATSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-8-16-11(17)9-19-13(16)15-14-12(18)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,18)/b15-13+.
What are the key properties of N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide?
N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide has a molecular weight of 275.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide is sourced from PubChem (CID 6303866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).