4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

C19H18N2O3S — CID 23392370

IUPAC4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C19H18N2O3S/c1-12-8-15-11-24-17(23)19(15,9-12)10-13-2-4-14(5-3-13)16(22)21-18-20-6-7-25-18/h2-7,15H,1,8-11H2,(H,20,21,22)
InChIKeyAJXISLKNLIEVLA-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.45
Rot. Bonds4

About 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 23392370) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID23392370
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C19H18N2O3S/c1-12-8-15-11-24-17(23)19(15,9-12)10-13-2-4-14(5-3-13)16(22)21-18-20-6-7-25-18/h2-7,15H,1,8-11H2,(H,20,21,22)
InChIKeyAJXISLKNLIEVLA-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (CID 23392370) is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)Nc3nccs3)cc2)C1.
What is the InChIKey of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is AJXISLKNLIEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-8-15-11-24-17(23)19(15,9-12)10-13-2-4-14(5-3-13)16(22)21-18-20-6-7-25-18/h2-7,15H,1,8-11H2,(H,20,21,22).
What are the key properties of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 354.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 23392370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).