(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole

C23H25N2S2+ — CID 58601230

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole
SMILESCCN1/C(=C/C=C/c2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21
InChIInChI=1S/C23H25N2S2/c1-5-24-18-12-7-10-16(3)22(18)26-20(24)14-9-15-21-25(6-2)19-13-8-11-17(4)23(19)27-21/h7-15H,5-6H2,1-4H3/q+1
InChIKeyGNPGYLCZRFAPRE-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.31
Rot. Bonds4

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole (PubChem CID 58601230) has the molecular formula C23H25N2S2+ and a molecular weight of 393.60 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole
PubChem CID58601230
Molecular FormulaC23H25N2S2+
Molecular Weight393.60 g/mol
Exact Mass393.15
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole
SMILESCCN1/C(=C/C=C/c2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21
InChIInChI=1S/C23H25N2S2/c1-5-24-18-12-7-10-16(3)22(18)26-20(24)14-9-15-21-25(6-2)19-13-8-11-17(4)23(19)27-21/h7-15H,5-6H2,1-4H3/q+1
InChIKeyGNPGYLCZRFAPRE-UHFFFAOYSA-N
XLogP6.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole (CID 58601230) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole is CCN1/C(=C/C=C/c2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole?
The InChIKey is GNPGYLCZRFAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2S2/c1-5-24-18-12-7-10-16(3)22(18)26-20(24)14-9-15-21-25(6-2)19-13-8-11-17(4)23(19)27-21/h7-15H,5-6H2,1-4H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole has a molecular weight of 393.60 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 58601230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).