3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C31H35Cl2N2O6S4+ — CID 44669600

IUPAC3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C31H34Cl2N2O6S4/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyQVIOTHWFXRSBQT-UHFFFAOYSA-O
MW730.80 g/mol
LogP8.02
Rot. Bonds10

About 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 44669600) has the molecular formula C31H35Cl2N2O6S4+ and a molecular weight of 730.80 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID44669600
Molecular FormulaC31H35Cl2N2O6S4+
Molecular Weight730.80 g/mol
Exact Mass729.07
IUPAC Name3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C31H34Cl2N2O6S4/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyQVIOTHWFXRSBQT-UHFFFAOYSA-O
XLogP8.02
TPSA115.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.80
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
CID 44669599
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
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-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
CID 160937760
3-[(2Z)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59919347
3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54416116
3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59979989
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54269624
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
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-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21327608

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 44669600) is 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is QVIOTHWFXRSBQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34Cl2N2O6S4/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41)/p+1.
What are the key properties of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 730.80 g/mol, XLogP of 8.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 44669600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).