[2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid

C24H20N2O7S5 — CID 59945253

About [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid

[2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid (PubChem CID 59945253) has the molecular formula C24H20N2O7S5 and a molecular weight of 608.77 g/mol. Its IUPAC name is [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid
• PubChem CID: 59945253
• Molecular Formula: C24H20N2O7S5
• Molecular Weight: 608.77 g/mol
• Exact Mass: 607.99
• IUPAC Name: [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid
• SMILES: Cn1c(=Cc2sc3ccccc3c2CS(=O)(=O)O)sc(=O)/c1=C/C=C1\Sc2ccccc2N1CS(=O)(=O)O
• InChI: InChI=1S/C24H20N2O7S5/c1-25-18(10-11-22-26(14-38(31,32)33)17-7-3-5-9-20(17)35-22)24(27)36-23(25)12-21-16(13-37(28,29)30)15-6-2-4-8-19(15)34-21/h2-12H,13-14H2,1H3,(H,28,29,30)(H,31,32,33)/b18-10-,22-11-,23-12?
• InChIKey: FDWPISNXXIIHFX-JUGNEYMSSA-N
• XLogP: 2.96
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid?

The IUPAC name of [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid (CID 59945253) is [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid.

What is the SMILES notation for [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid?

The canonical SMILES for [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid is Cn1c(=Cc2sc3ccccc3c2CS(=O)(=O)O)sc(=O)/c1=C/C=C1\Sc2ccccc2N1CS(=O)(=O)O.

What is the InChIKey of [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid?

The InChIKey is FDWPISNXXIIHFX-JUGNEYMSSA-N. The full InChI is InChI=1S/C24H20N2O7S5/c1-25-18(10-11-22-26(14-38(31,32)33)17-7-3-5-9-20(17)35-22)24(27)36-23(25)12-21-16(13-37(28,29)30)15-6-2-4-8-19(15)34-21/h2-12H,13-14H2,1H3,(H,28,29,30)(H,31,32,33)/b18-10-,22-11-,23-12?.

What are the key properties of [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid?

[2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid has a molecular weight of 608.77 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4Z)-3-methyl-5-oxo-4-[(2Z)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzothiophen-3-yl]methanesulfonic acid is sourced from PubChem (CID 59945253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).