2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

C19H19N2OS2+ — CID 6158698

IUPAC2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCc1ccc2c(c1)N(CCO)/C(=C/c1sc3ccccc3[n+]1C)S2
InChIInChI=1S/C19H19N2OS2/c1-13-7-8-17-15(11-13)21(9-10-22)19(24-17)12-18-20(2)14-5-3-4-6-16(14)23-18/h3-8,11-12,22H,9-10H2,1-2H3/q+1
InChIKeyWHNWRMWYOADNRR-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.94
Rot. Bonds3

About 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol

2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 6158698) has the molecular formula C19H19N2OS2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID6158698
Molecular FormulaC19H19N2OS2+
Molecular Weight355.51 g/mol
Exact Mass355.09
IUPAC Name2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCc1ccc2c(c1)N(CCO)/C(=C/c1sc3ccccc3[n+]1C)S2
InChIInChI=1S/C19H19N2OS2/c1-13-7-8-17-15(11-13)21(9-10-22)19(24-17)12-18-20(2)14-5-3-4-6-16(14)23-18/h3-8,11-12,22H,9-10H2,1-2H3/q+1
InChIKeyWHNWRMWYOADNRR-UHFFFAOYSA-N
XLogP3.94
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099
3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
CID 146051259
3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 46499292
2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide
CID 57349358
5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
CID 4205753
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 46500422
3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3144366
2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59943301

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol (CID 6158698) is 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol is Cc1ccc2c(c1)N(CCO)/C(=C/c1sc3ccccc3[n+]1C)S2.
What is the InChIKey of 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is WHNWRMWYOADNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2OS2/c1-13-7-8-17-15(11-13)21(9-10-22)19(24-17)12-18-20(2)14-5-3-4-6-16(14)23-18/h3-8,11-12,22H,9-10H2,1-2H3/q+1.
What are the key properties of 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 355.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 6158698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).