(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride

C21H21ClN2OS — CID 90666941

IUPAC(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccc(C)cc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C21H21N2OS.ClH/c1-14-8-10-18-16(12-14)22(3)20(24-18)6-5-7-21-23(4)17-13-15(2)9-11-19(17)25-21;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeySVGYPJXEKLZJGV-UHFFFAOYSA-M
MW384.93 g/mol
LogP1.73
Rot. Bonds2

About (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride

(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (PubChem CID 90666941) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
PubChem CID90666941
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccc(C)cc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C21H21N2OS.ClH/c1-14-8-10-18-16(12-14)22(3)20(24-18)6-5-7-21-23(4)17-13-15(2)9-11-19(17)25-21;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeySVGYPJXEKLZJGV-UHFFFAOYSA-M
XLogP1.73
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 51.73
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)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
The IUPAC name of (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (CID 90666941) is (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride.
What is the SMILES notation for (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
The canonical SMILES for (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride is Cc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccc(C)cc3[n+]1C)O2.[Cl-].
What is the InChIKey of (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
The InChIKey is SVGYPJXEKLZJGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2OS.ClH/c1-14-8-10-18-16(12-14)22(3)20(24-18)6-5-7-21-23(4)17-13-15(2)9-11-19(17)25-21;/h5-13H,1-4H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
(2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride has a molecular weight of 384.93 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride is sourced from PubChem (CID 90666941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).