3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C23H26BrN2O7S4+ — CID 58996198

IUPAC3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCC(=Cc1oc2cc(C)sc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C23H25BrN2O7S4/c1-15(11-21-26(8-4-10-37(30,31)32)23-19(33-21)13-16(2)34-23)12-22-25(7-3-9-36(27,28)29)18-14-17(24)5-6-20(18)35-22/h5-6,11-14H,3-4,7-10H2,1-2H3,(H-,27,28,29,30,31,32)/p+1
InChIKeyFIVHEZLRSBVNOA-UHFFFAOYSA-O
MW650.64 g/mol
LogP5.27
Rot. Bonds10

About 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 58996198) has the molecular formula C23H26BrN2O7S4+ and a molecular weight of 650.64 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID58996198
Molecular FormulaC23H26BrN2O7S4+
Molecular Weight650.64 g/mol
Exact Mass648.98
IUPAC Name3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCC(=Cc1oc2cc(C)sc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C23H25BrN2O7S4/c1-15(11-21-26(8-4-10-37(30,31)32)23-19(33-21)13-16(2)34-23)12-22-25(7-3-9-36(27,28)29)18-14-17(24)5-6-20(18)35-22/h5-6,11-14H,3-4,7-10H2,1-2H3,(H-,27,28,29,30,31,32)/p+1
InChIKeyFIVHEZLRSBVNOA-UHFFFAOYSA-O
XLogP5.27
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912497
6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 91604091
3-[(2Z)-5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 89222499
trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 87910425
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20751201
3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 20751221
4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58996132
4-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-1-sulfonic acid
CID 21344585
4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-1-sulfonic acid
CID 59895690
3-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135777628
3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59093717

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 58996198) is 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CC(=Cc1oc2cc(C)sc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Br)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is FIVHEZLRSBVNOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25BrN2O7S4/c1-15(11-21-26(8-4-10-37(30,31)32)23-19(33-21)13-16(2)34-23)12-22-25(7-3-9-36(27,28)29)18-14-17(24)5-6-20(18)35-22/h5-6,11-14H,3-4,7-10H2,1-2H3,(H-,27,28,29,30,31,32)/p+1.
What are the key properties of 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 650.64 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58996198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).