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

C21H22ClN2O7S4- — CID 58635094

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

4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 58635094) has the molecular formula C21H22ClN2O7S4- and a molecular weight of 578.14 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 58635094
• Molecular Formula: C21H22ClN2O7S4-
• Molecular Weight: 578.14 g/mol
• Exact Mass: 577.00
• IUPAC Name: 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• 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-M
• XLogP: 3.92
• TPSA: 134.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.14
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 58635094) is 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

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

The canonical SMILES for 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate 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-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is VMDPULMCMIOXOZ-UHFFFAOYSA-M. 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-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 578.14 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[5-methyl-1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58635094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).