3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C20H18Cl3N2O8S3- — CID 58635159

About 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 58635159) has the molecular formula C20H18Cl3N2O8S3- and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 58635159
• Molecular Formula: C20H18Cl3N2O8S3-
• Molecular Weight: 616.93 g/mol
• Exact Mass: 614.93
• IUPAC Name: 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: Cc1cc2c(cc1Cl)N(CCCS(=O)(=O)[O-])C(=Cc1sc3c(Cl)oc(Cl)c3[n+]1CCCS(=O)(=O)[O-])O2
• InChI: InChI=1S/C20H19Cl3N2O8S3/c1-11-8-14-13(9-12(11)21)24(4-2-6-35(26,27)28)15(32-14)10-16-25(5-3-7-36(29,30)31)17-18(34-16)20(23)33-19(17)22/h8-10H,2-7H2,1H3,(H-,26,27,28,29,30,31)/p-1
• InChIKey: AKLLTEQLNNIJMC-UHFFFAOYSA-M
• XLogP: 4.12
• TPSA: 143.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 58635159) is 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is Cc1cc2c(cc1Cl)N(CCCS(=O)(=O)[O-])C(=Cc1sc3c(Cl)oc(Cl)c3[n+]1CCCS(=O)(=O)[O-])O2.

What is the InChIKey of 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is AKLLTEQLNNIJMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl3N2O8S3/c1-11-8-14-13(9-12(11)21)24(4-2-6-35(26,27)28)15(32-14)10-16-25(5-3-7-36(29,30)31)17-18(34-16)20(23)33-19(17)22/h8-10H,2-7H2,1H3,(H-,26,27,28,29,30,31)/p-1.

What are the key properties of 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 616.93 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[4,6-dichloro-3-(3-sulfonatopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58635159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).