2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid

C23H14F2N4O3S3 — CID 58643156

About 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid

2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 58643156) has the molecular formula C23H14F2N4O3S3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 58643156
• Molecular Formula: C23H14F2N4O3S3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.02
• IUPAC Name: 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CNN3C(=O)/C(=C/c4cc(-c5ccc(F)c(F)c5)cs4)SC3=S)[nH]c2c1
• InChI: InChI=1S/C23H14F2N4O3S3/c24-15-3-1-11(6-16(15)25)13-5-14(34-10-13)8-19-21(30)29(23(33)35-19)26-9-20-27-17-4-2-12(22(31)32)7-18(17)28-20/h1-8,10,26H,9H2,(H,27,28)(H,31,32)/b19-8-
• InChIKey: SFZCUDDIZOCRQU-UWVJOHFNSA-N
• XLogP: 5.17
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid (CID 58643156) is 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CNN3C(=O)/C(=C/c4cc(-c5ccc(F)c(F)c5)cs4)SC3=S)[nH]c2c1.

What is the InChIKey of 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is SFZCUDDIZOCRQU-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H14F2N4O3S3/c24-15-3-1-11(6-16(15)25)13-5-14(34-10-13)8-19-21(30)29(23(33)35-19)26-9-20-27-17-4-2-12(22(31)32)7-18(17)28-20/h1-8,10,26H,9H2,(H,27,28)(H,31,32)/b19-8-.

What are the key properties of 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid?

2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58643156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).