N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide

C23H20N4O3S — CID 55487303

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 55487303) has the molecular formula C23H20N4O3S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
• PubChem CID: 55487303
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.13
• IUPAC Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc(Cn2cccn2)cc1
• InChI: InChI=1S/C23H20N4O3S/c28-21(19-9-7-18(8-10-19)16-26-13-4-11-25-26)24-12-14-27-22(29)20(31-23(27)30)15-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2,(H,24,28)/b20-15-
• InChIKey: YKRKNBMKRMJILS-HKWRFOASSA-N
• XLogP: 3.40
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	3.40
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-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?

The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 55487303) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?

The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc(Cn2cccn2)cc1.

What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?

The InChIKey is YKRKNBMKRMJILS-HKWRFOASSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-21(19-9-7-18(8-10-19)16-26-13-4-11-25-26)24-12-14-27-22(29)20(31-23(27)30)15-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2,(H,24,28)/b20-15-.

What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 432.50 g/mol, XLogP of 3.40, 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-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55487303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).