N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide

C21H22N2O6S2 — CID 6214237

About N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide (PubChem CID 6214237) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
• PubChem CID: 6214237
• Molecular Formula: C21H22N2O6S2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.09
• IUPAC Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C)s3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C21H22N2O6S2/c1-12-5-6-16(30-12)19(24)22-7-8-23-20(25)17(31-21(23)26)11-13-9-14(27-2)18(29-4)15(10-13)28-3/h5-6,9-11H,7-8H2,1-4H3,(H,22,24)/b17-11-
• InChIKey: NQXIQQSJXBXNED-BOPFTXTBSA-N
• XLogP: 3.55
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide?

The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide (CID 6214237) is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C)s3)C2=O)cc(OC)c1OC.

What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide?

The InChIKey is NQXIQQSJXBXNED-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-12-5-6-16(30-12)19(24)22-7-8-23-20(25)17(31-21(23)26)11-13-9-14(27-2)18(29-4)15(10-13)28-3/h5-6,9-11H,7-8H2,1-4H3,(H,22,24)/b17-11-.

What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide?

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 6214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).