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

C21H20ClFN2OS — CID 90666951

IUPAC(2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
SMILESCC[n+]1c(/C=C/C=C2\Oc3ccc(C)cc3N2C)sc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C21H20FN2OS.ClH/c1-4-24-17-13-15(22)9-11-19(17)26-21(24)7-5-6-20-23(3)16-12-14(2)8-10-18(16)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKUNXNVKYHPMPCU-UHFFFAOYSA-M
MW402.92 g/mol
LogP2.04
Rot. Bonds3

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

(2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (PubChem CID 90666951) has the molecular formula C21H20ClFN2OS and a molecular weight of 402.92 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(3-ethyl-5-fluoro-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-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
PubChem CID90666951
Molecular FormulaC21H20ClFN2OS
Molecular Weight402.92 g/mol
Exact Mass402.10
IUPAC Name(2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
SMILESCC[n+]1c(/C=C/C=C2\Oc3ccc(C)cc3N2C)sc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C21H20FN2OS.ClH/c1-4-24-17-13-15(22)9-11-19(17)26-21(24)7-5-6-20-23(3)16-12-14(2)8-10-18(16)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKUNXNVKYHPMPCU-UHFFFAOYSA-M
XLogP2.04
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 52.04
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
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
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
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
5-Fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
5-Fluoro-2-(4-methoxyphenyl)-1,3-benzothiazole
CID 11521752
5-Fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole
CID 11675390
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-dipropylpropan-1-amine;hydrate;hydrochloride
CID 49860295

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-(3-ethyl-5-fluoro-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-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (CID 90666951) is (2Z)-2-[(E)-3-(3-ethyl-5-fluoro-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-ethyl-5-fluoro-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-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride is CC[n+]1c(/C=C/C=C2\Oc3ccc(C)cc3N2C)sc2ccc(F)cc21.[Cl-].
What is the InChIKey of (2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
The InChIKey is KUNXNVKYHPMPCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20FN2OS.ClH/c1-4-24-17-13-15(22)9-11-19(17)26-21(24)7-5-6-20-23(3)16-12-14(2)8-10-18(16)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
(2Z)-2-[(E)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride has a molecular weight of 402.92 g/mol, XLogP of 2.04, 3 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-ethyl-5-fluoro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride is sourced from PubChem (CID 90666951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).