methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H19N3O5S2 — CID 55538781

About methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55538781) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 55538781
• Molecular Formula: C18H19N3O5S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.08
• IUPAC Name: methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)nc1C
• InChI: InChI=1S/C18H19N3O5S2/c1-12-16(17(23)26-2)27-18(19-12)20-15(22)9-6-13-4-7-14(8-5-13)21-10-3-11-28(21,24)25/h4-9H,3,10-11H2,1-2H3,(H,19,20,22)/b9-6+
• InChIKey: BCFGLXMAOIDFJZ-RMKNXTFCSA-N
• XLogP: 2.43
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.43
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 methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55538781) is methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)nc1C.

What is the InChIKey of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is BCFGLXMAOIDFJZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-12-16(17(23)26-2)27-18(19-12)20-15(22)9-6-13-4-7-14(8-5-13)21-10-3-11-28(21,24)25/h4-9H,3,10-11H2,1-2H3,(H,19,20,22)/b9-6+.

What are the key properties of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55538781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).