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

C29H28Cl3N2O6S4+ — CID 59919347

IUPAC3-[(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
SMILESO=S(=O)(O)CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)=C2Cl)Sc2ccc(Cl)cc21
InChIInChI=1S/C29H27Cl3N2O6S4/c30-21-7-9-25-23(17-21)33(13-1-15-43(35,36)37)27(41-25)11-5-19-3-4-20(29(19)32)6-12-28-34(14-2-16-44(38,39)40)24-18-22(31)8-10-26(24)42-28/h5-12,17-18H,1-4,13-16H2,(H-,35,36,37,38,39,40)/p+1
InChIKeyRQUNFHXYUOZEMY-UHFFFAOYSA-O
MW735.18 g/mol
LogP7.73
Rot. Bonds11

About 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

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 (PubChem CID 59919347) has the molecular formula C29H28Cl3N2O6S4+ and a molecular weight of 735.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59919347
Molecular FormulaC29H28Cl3N2O6S4+
Molecular Weight735.18 g/mol
Exact Mass732.99
IUPAC Name3-[(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
SMILESO=S(=O)(O)CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)=C2Cl)Sc2ccc(Cl)cc21
InChIInChI=1S/C29H27Cl3N2O6S4/c30-21-7-9-25-23(17-21)33(13-1-15-43(35,36)37)27(41-25)11-5-19-3-4-20(29(19)32)6-12-28-34(14-2-16-44(38,39)40)24-18-22(31)8-10-26(24)42-28/h5-12,17-18H,1-4,13-16H2,(H-,35,36,37,38,39,40)/p+1
InChIKeyRQUNFHXYUOZEMY-UHFFFAOYSA-O
XLogP7.73
TPSA115.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.18
LogP ≤ 57.73
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

4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 175989156
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
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-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
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-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[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 72599003
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
CID 54299013
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-[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-[(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
3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72521774
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(O)CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CCCS(=O)(=O)O)=C2Cl)Sc2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is RQUNFHXYUOZEMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27Cl3N2O6S4/c30-21-7-9-25-23(17-21)33(13-1-15-43(35,36)37)27(41-25)11-5-19-3-4-20(29(19)32)6-12-28-34(14-2-16-44(38,39)40)24-18-22(31)8-10-26(24)42-28/h5-12,17-18H,1-4,13-16H2,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of 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?
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 has a molecular weight of 735.18 g/mol, XLogP of 7.73, 11 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-[(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 is sourced from PubChem (CID 59919347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).