(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

C32H34N2O5S3 — CID 5486514

IUPAC(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C=C/C=C/c2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H27N2O2S2.C7H8O3S/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCXFAVNYDTVGWAG-UHFFFAOYSA-M
MW622.83 g/mol
LogP7.17
Rot. Bonds8

About (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate (PubChem CID 5486514) has the molecular formula C32H34N2O5S3 and a molecular weight of 622.83 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
PubChem CID5486514
Molecular FormulaC32H34N2O5S3
Molecular Weight622.83 g/mol
Exact Mass622.16
IUPAC Name(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C=C/C=C/c2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H27N2O2S2.C7H8O3S/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCXFAVNYDTVGWAG-UHFFFAOYSA-M
XLogP7.17
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?
The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate (CID 5486514) is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?
The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate is CCN1/C(=C/C=C/C=C/c2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?
The InChIKey is CXFAVNYDTVGWAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2O2S2.C7H8O3S/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate has a molecular weight of 622.83 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 5486514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).