methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate

C19H15N3O7S2 — CID 2378625

About methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate

methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 2378625) has the molecular formula C19H15N3O7S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate
• PubChem CID: 2378625
• Molecular Formula: C19H15N3O7S2
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.04
• IUPAC Name: methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate
• SMILES: COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H15N3O7S2/c1-29-18(25)12-7-11(8-13(9-12)22(27)28)16(23)20-4-5-21-17(24)15(31-19(21)26)10-14-3-2-6-30-14/h2-3,6-10H,4-5H2,1H3,(H,20,23)/b15-10-
• InChIKey: NBYUFYAOAOOUGD-GDNBJRDFSA-N
• XLogP: 2.91
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate?

The IUPAC name of methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate (CID 2378625) is methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate.

What is the SMILES notation for methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate?

The canonical SMILES for methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1.

What is the InChIKey of methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate?

The InChIKey is NBYUFYAOAOOUGD-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H15N3O7S2/c1-29-18(25)12-7-11(8-13(9-12)22(27)28)16(23)20-4-5-21-17(24)15(31-19(21)26)10-14-3-2-6-30-14/h2-3,6-10H,4-5H2,1H3,(H,20,23)/b15-10-.

What are the key properties of methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate?

methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 461.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2378625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).