4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C21H24ClN2O7S4+ — CID 58635095

About 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 58635095) has the molecular formula C21H24ClN2O7S4+ and a molecular weight of 580.15 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 58635095
• Molecular Formula: C21H24ClN2O7S4+
• Molecular Weight: 580.15 g/mol
• Exact Mass: 579.01
• IUPAC Name: 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: Cc1cc2c(o1)SC(=Cc1sc3ccc(Cl)cc3[n+]1CCCCS(=O)(=O)O)N2CCCS(=O)(=O)O
• InChI: InChI=1S/C21H23ClN2O7S4/c1-14-11-17-21(31-14)33-20(24(17)8-4-10-35(28,29)30)13-19-23(7-2-3-9-34(25,26)27)16-12-15(22)5-6-18(16)32-19/h5-6,11-13H,2-4,7-10H2,1H3,(H-,25,26,27,28,29,30)/p+1
• InChIKey: VMDPULMCMIOXOZ-UHFFFAOYSA-O
• XLogP: 4.60
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.15
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 58635095) is 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is Cc1cc2c(o1)SC(=Cc1sc3ccc(Cl)cc3[n+]1CCCCS(=O)(=O)O)N2CCCS(=O)(=O)O.

What is the InChIKey of 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is VMDPULMCMIOXOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN2O7S4/c1-14-11-17-21(31-14)33-20(24(17)8-4-10-35(28,29)30)13-19-23(7-2-3-9-34(25,26)27)16-12-15(22)5-6-18(16)32-19/h5-6,11-13H,2-4,7-10H2,1H3,(H-,25,26,27,28,29,30)/p+1.

What are the key properties of 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 580.15 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[5-methyl-1-(3-sulfopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58635095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).