(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide

C21H21N5O3S2 — CID 55538906

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide (PubChem CID 55538906) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
• PubChem CID: 55538906
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
• SMILES: Cn1cnnc1Sc1ccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cc1
• InChI: InChI=1S/C21H21N5O3S2/c1-25-15-22-24-21(25)30-19-10-6-17(7-11-19)23-20(27)12-5-16-3-8-18(9-4-16)26-13-2-14-31(26,28)29/h3-12,15H,2,13-14H2,1H3,(H,23,27)/b12-5+
• InChIKey: LXFVMUCIXGUUMQ-LFYBBSHMSA-N
• XLogP: 3.16
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide (CID 55538906) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide is Cn1cnnc1Sc1ccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cc1.

What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?

The InChIKey is LXFVMUCIXGUUMQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-25-15-22-24-21(25)30-19-10-6-17(7-11-19)23-20(27)12-5-16-3-8-18(9-4-16)26-13-2-14-31(26,28)29/h3-12,15H,2,13-14H2,1H3,(H,23,27)/b12-5+.

What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide has a molecular weight of 455.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 55538906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).