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

C20H19ClN2OS — CID 90666939

IUPAC(2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccccc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C20H19N2OS.ClH/c1-14-11-12-17-16(13-14)21(2)19(23-17)9-6-10-20-22(3)15-7-4-5-8-18(15)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyGUABXEGHHXQEQG-UHFFFAOYSA-M
MW370.91 g/mol
LogP1.42
Rot. Bonds2

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

(2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride (PubChem CID 90666939) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride.

Molecular Properties

Compound Name(2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
PubChem CID90666939
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name(2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccccc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C20H19N2OS.ClH/c1-14-11-12-17-16(13-14)21(2)19(23-17)9-6-10-20-22(3)15-7-4-5-8-18(15)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyGUABXEGHHXQEQG-UHFFFAOYSA-M
XLogP1.42
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 51.42
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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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(2-Methoxyphenyl)benzothiazole
CID 95764
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
3-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 11315811
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901587
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]acetamide
CID 934737
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
5-Fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632

Frequently Asked Questions

What is the IUPAC name of (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The IUPAC name of (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride (CID 90666939) is (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride.
What is the SMILES notation for (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The canonical SMILES for (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride is Cc1ccc2c(c1)N(C)/C(=C/C=C/c1sc3ccccc3[n+]1C)O2.[Cl-].
What is the InChIKey of (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The InChIKey is GUABXEGHHXQEQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2OS.ClH/c1-14-11-12-17-16(13-14)21(2)19(23-17)9-6-10-20-22(3)15-7-4-5-8-18(15)24-20;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
(2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride has a molecular weight of 370.91 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,5-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride is sourced from PubChem (CID 90666939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).