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

C20H18ClFN2OS — CID 90666953

IUPAC(2Z)-2-[(E)-3-(5-fluoro-3-methyl-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(F)cc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C20H18FN2OS.ClH/c1-13-7-9-17-15(11-13)22(2)19(24-17)5-4-6-20-23(3)16-12-14(21)8-10-18(16)25-20;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyXWJMFRAZJVALGT-UHFFFAOYSA-M
MW388.90 g/mol
LogP1.56
Rot. Bonds2

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

(2Z)-2-[(E)-3-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (PubChem CID 90666953) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(5-fluoro-3-methyl-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-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride
PubChem CID90666953
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name(2Z)-2-[(E)-3-(5-fluoro-3-methyl-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(F)cc3[n+]1C)O2.[Cl-]
InChIInChI=1S/C20H18FN2OS.ClH/c1-13-7-9-17-15(11-13)22(2)19(24-17)5-4-6-20-23(3)16-12-14(21)8-10-18(16)25-20;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyXWJMFRAZJVALGT-UHFFFAOYSA-M
XLogP1.56
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 51.56
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-(5-fluoro-3-methyl-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-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride (CID 90666953) is (2Z)-2-[(E)-3-(5-fluoro-3-methyl-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-(5-fluoro-3-methyl-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-(5-fluoro-3-methyl-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(F)cc3[n+]1C)O2.[Cl-].
What is the InChIKey of (2Z)-2-[(E)-3-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
The InChIKey is XWJMFRAZJVALGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18FN2OS.ClH/c1-13-7-9-17-15(11-13)22(2)19(24-17)5-4-6-20-23(3)16-12-14(21)8-10-18(16)25-20;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(E)-3-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride?
(2Z)-2-[(E)-3-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride has a molecular weight of 388.90 g/mol, XLogP of 1.56, 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-(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3,5-dimethyl-1,3-benzoxazole chloride is sourced from PubChem (CID 90666953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).