3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid

C27H25NO8S4 — CID 136657329

About 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid

3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid (PubChem CID 136657329) has the molecular formula C27H25NO8S4 and a molecular weight of 619.76 g/mol. Its IUPAC name is 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid
• PubChem CID: 136657329
• Molecular Formula: C27H25NO8S4
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.05
• IUPAC Name: 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid
• SMILES: O=C1C(=Cc2sc3ccccc3c2CCCS(=O)(=O)O)C(O)=C1/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C27H25NO8S4/c29-26-19(15-24-18(8-5-13-39(31,32)33)17-7-1-3-10-22(17)37-24)27(30)20(26)16-25-28(12-6-14-40(34,35)36)21-9-2-4-11-23(21)38-25/h1-4,7,9-11,15-16,29H,5-6,8,12-14H2,(H,31,32,33)(H,34,35,36)/b19-15?,25-16-
• InChIKey: CCUCPBJOMHGWHD-CZQAIAMLSA-N
• XLogP: 5.23
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid (CID 136657329) is 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid is O=C1C(=Cc2sc3ccccc3c2CCCS(=O)(=O)O)C(O)=C1/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid?

The InChIKey is CCUCPBJOMHGWHD-CZQAIAMLSA-N. The full InChI is InChI=1S/C27H25NO8S4/c29-26-19(15-24-18(8-5-13-39(31,32)33)17-7-1-3-10-22(17)37-24)27(30)20(26)16-25-28(12-6-14-40(34,35)36)21-9-2-4-11-23(21)38-25/h1-4,7,9-11,15-16,29H,5-6,8,12-14H2,(H,31,32,33)(H,34,35,36)/b19-15?,25-16-.

What are the key properties of 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid?

3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid has a molecular weight of 619.76 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-hydroxy-4-oxo-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-ylidene]methyl]-1-benzothiophen-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 136657329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).