(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole

C9H10ClNS — CID 89277027

IUPAC(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole
SMILESC=c1sc(C)n/c1=C/C(Cl)=C\C
InChIInChI=1S/C9H10ClNS/c1-4-8(10)5-9-6(2)12-7(3)11-9/h4-5H,2H2,1,3H3/b8-4+,9-5+
InChIKeyXFTFOZITWARLJD-KBXRYBNXSA-N
MW199.71 g/mol
LogP1.78
Rot. Bonds1

About (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole

(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole (PubChem CID 89277027) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole.

Molecular Properties

Compound Name(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole
PubChem CID89277027
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole
SMILESC=c1sc(C)n/c1=C/C(Cl)=C\C
InChIInChI=1S/C9H10ClNS/c1-4-8(10)5-9-6(2)12-7(3)11-9/h4-5H,2H2,1,3H3/b8-4+,9-5+
InChIKeyXFTFOZITWARLJD-KBXRYBNXSA-N
XLogP1.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole?
The IUPAC name of (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole (CID 89277027) is (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole.
What is the SMILES notation for (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole?
The canonical SMILES for (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole is C=c1sc(C)n/c1=C/C(Cl)=C\C.
What is the InChIKey of (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole?
The InChIKey is XFTFOZITWARLJD-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H10ClNS/c1-4-8(10)5-9-6(2)12-7(3)11-9/h4-5H,2H2,1,3H3/b8-4+,9-5+.
What are the key properties of (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole?
(4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole has a molecular weight of 199.71 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-2-chlorobut-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole is sourced from PubChem (CID 89277027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).