N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide

C18H20N2O5S — CID 8839891

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide (PubChem CID 8839891) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
• PubChem CID: 8839891
• Molecular Formula: C18H20N2O5S
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.11
• IUPAC Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
• SMILES: CCCCC(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C18H20N2O5S/c1-2-3-4-16(21)19-7-8-20-17(22)15(26-18(20)23)10-12-5-6-13-14(9-12)25-11-24-13/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,19,21)/b15-10-
• InChIKey: NHSXZCWQDNKEAS-GDNBJRDFSA-N
• XLogP: 2.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide?

The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide (CID 8839891) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide.

What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide?

The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide is CCCCC(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide?

The InChIKey is NHSXZCWQDNKEAS-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-2-3-4-16(21)19-7-8-20-17(22)15(26-18(20)23)10-12-5-6-13-14(9-12)25-11-24-13/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,19,21)/b15-10-.

What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide?

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide has a molecular weight of 376.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide is sourced from PubChem (CID 8839891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).