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

C19H16Cl2N2OS — CID 90666943

IUPAC(2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
SMILESCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Oc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C19H16ClN2OS.ClH/c1-21-15-12-13(20)10-11-16(15)23-18(21)8-5-9-19-22(2)14-6-3-4-7-17(14)24-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyQCRZSTZKADPSNE-UHFFFAOYSA-M
MW391.32 g/mol
LogP1.77
Rot. Bonds2

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

(2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride (PubChem CID 90666943) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride.

Molecular Properties

Compound Name(2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
PubChem CID90666943
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC Name(2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride
SMILESCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Oc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C19H16ClN2OS.ClH/c1-21-15-12-13(20)10-11-16(15)23-18(21)8-5-9-19-22(2)14-6-3-4-7-17(14)24-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyQCRZSTZKADPSNE-UHFFFAOYSA-M
XLogP1.77
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.77
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)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The IUPAC name of (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride (CID 90666943) is (2Z)-5-chloro-3-methyl-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)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The canonical SMILES for (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride is CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Oc2ccc(Cl)cc21.[Cl-].
What is the InChIKey of (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
The InChIKey is QCRZSTZKADPSNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClN2OS.ClH/c1-21-15-12-13(20)10-11-16(15)23-18(21)8-5-9-19-22(2)14-6-3-4-7-17(14)24-19;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride?
(2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride has a molecular weight of 391.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole chloride is sourced from PubChem (CID 90666943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).