(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium

C42H38N4S4+4 — CID 59972305

IUPAC(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium
SMILESC=[n+]1/c(=C/C(=Cc2sc3ccccc3[n+]2C)CCCCC(=Cc2sc3ccccc3[n+]2C)/C=c2/sc3ccccc3[n+]2=C)sc2ccccc21
InChIInChI=1S/C42H38N4S4/c1-43-31-17-7-11-21-35(31)47-39(43)25-29(26-40-44(2)32-18-8-12-22-36(32)48-40)15-5-6-16-30(27-41-45(3)33-19-9-13-23-37(33)49-41)28-42-46(4)34-20-10-14-24-38(34)50-42/h7-14,17-28H,1,3,5-6,15-16H2,2,4H3/q+4/b29-26?,30-28?,39-25-,41-27+
InChIKeyUIKXIESQTPHHMJ-FBNFIXIPSA-N
MW727.06 g/mol
LogP8.04
Rot. Bonds9

About (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium

(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium (PubChem CID 59972305) has the molecular formula C42H38N4S4+4 and a molecular weight of 727.06 g/mol. Its IUPAC name is (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium
PubChem CID59972305
Molecular FormulaC42H38N4S4+4
Molecular Weight727.06 g/mol
Exact Mass726.20
IUPAC Name(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium
SMILESC=[n+]1/c(=C/C(=Cc2sc3ccccc3[n+]2C)CCCCC(=Cc2sc3ccccc3[n+]2C)/C=c2/sc3ccccc3[n+]2=C)sc2ccccc21
InChIInChI=1S/C42H38N4S4/c1-43-31-17-7-11-21-35(31)47-39(43)25-29(26-40-44(2)32-18-8-12-22-36(32)48-40)15-5-6-16-30(27-41-45(3)33-19-9-13-23-37(33)49-41)28-42-46(4)34-20-10-14-24-38(34)50-42/h7-14,17-28H,1,3,5-6,15-16H2,2,4H3/q+4/b29-26?,30-28?,39-25-,41-27+
InChIKeyUIKXIESQTPHHMJ-FBNFIXIPSA-N
XLogP8.04
TPSA19.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.06
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium?
The IUPAC name of (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium (CID 59972305) is (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium.
What is the SMILES notation for (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium?
The canonical SMILES for (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium is C=[n+]1/c(=C/C(=Cc2sc3ccccc3[n+]2C)CCCCC(=Cc2sc3ccccc3[n+]2C)/C=c2/sc3ccccc3[n+]2=C)sc2ccccc21.
What is the InChIKey of (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium?
The InChIKey is UIKXIESQTPHHMJ-FBNFIXIPSA-N. The full InChI is InChI=1S/C42H38N4S4/c1-43-31-17-7-11-21-35(31)47-39(43)25-29(26-40-44(2)32-18-8-12-22-36(32)48-40)15-5-6-16-30(27-41-45(3)33-19-9-13-23-37(33)49-41)28-42-46(4)34-20-10-14-24-38(34)50-42/h7-14,17-28H,1,3,5-6,15-16H2,2,4H3/q+4/b29-26?,30-28?,39-25-,41-27+.
What are the key properties of (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium?
(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium has a molecular weight of 727.06 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59972305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).