3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C25H27N2O7S4- — CID 58996044

IUPAC3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(C=Cc1sc2occc2[n+]1CCCS(=O)(=O)[O-])=CC=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C25H28N2O7S4/c1-18(7-10-24-26(12-3-15-37(28,29)30)20-11-14-34-25(20)36-24)6-9-23-27(13-4-16-38(31,32)33)21-17-19(2)5-8-22(21)35-23/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H-,28,29,30,31,32,33)/p-1
InChIKeyXXSPXDSCFQTBDK-UHFFFAOYSA-M
MW595.77 g/mol
LogP4.37
Rot. Bonds11

About 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 58996044) has the molecular formula C25H27N2O7S4- and a molecular weight of 595.77 g/mol. Its IUPAC name is 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID58996044
Molecular FormulaC25H27N2O7S4-
Molecular Weight595.77 g/mol
Exact Mass595.07
IUPAC Name3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(C=Cc1sc2occc2[n+]1CCCS(=O)(=O)[O-])=CC=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C25H28N2O7S4/c1-18(7-10-24-26(12-3-15-37(28,29)30)20-11-14-34-25(20)36-24)6-9-23-27(13-4-16-38(31,32)33)21-17-19(2)5-8-22(21)35-23/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H-,28,29,30,31,32,33)/p-1
InChIKeyXXSPXDSCFQTBDK-UHFFFAOYSA-M
XLogP4.37
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 58996044) is 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(C=Cc1sc2occc2[n+]1CCCS(=O)(=O)[O-])=CC=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is XXSPXDSCFQTBDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N2O7S4/c1-18(7-10-24-26(12-3-15-37(28,29)30)20-11-14-34-25(20)36-24)6-9-23-27(13-4-16-38(31,32)33)21-17-19(2)5-8-22(21)35-23/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H-,28,29,30,31,32,33)/p-1.
What are the key properties of 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 595.77 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[3-methyl-5-[1-(3-sulfonatopropyl)furo[3,2-d][1,3]thiazol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58996044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).