N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C24H16ClN3O4S3 — CID 126356344

About N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126356344) has the molecular formula C24H16ClN3O4S3 and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 126356344
• Molecular Formula: C24H16ClN3O4S3
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.00
• IUPAC Name: N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C24H16ClN3O4S3/c1-31-18-10-14(9-17(25)21(18)32-13-16-6-3-2-5-15(16)12-26)11-20-23(30)28(24(33)35-20)27-22(29)19-7-4-8-34-19/h2-11H,13H2,1H3,(H,27,29)/b20-11-
• InChIKey: RYXZOWBHQHEUBL-JAIQZWGSSA-N
• XLogP: 5.41
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126356344) is N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Cl)c1OCc1ccccc1C#N.

What is the InChIKey of N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is RYXZOWBHQHEUBL-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H16ClN3O4S3/c1-31-18-10-14(9-17(25)21(18)32-13-16-6-3-2-5-15(16)12-26)11-20-23(30)28(24(33)35-20)27-22(29)19-7-4-8-34-19/h2-11H,13H2,1H3,(H,27,29)/b20-11-.

What are the key properties of N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126356344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).