(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one

C21H20ClNO2S2 — CID 24656224

IUPAC(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCn1c(=O)/c(=C\c2ccc(-c3ccccc3Cl)s2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H20ClNO2S2/c1-21(2,3)18(24)12-19-23(4)20(25)17(27-19)11-13-9-10-16(26-13)14-7-5-6-8-15(14)22/h5-12H,1-4H3/b17-11+,19-12-
InChIKeyIVFXWJUQKINYMJ-YUQALFBESA-N
MW417.98 g/mol
LogP4.05
Rot. Bonds3

About (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one

(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 24656224) has the molecular formula C21H20ClNO2S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one
PubChem CID24656224
Molecular FormulaC21H20ClNO2S2
Molecular Weight417.98 g/mol
Exact Mass417.06
IUPAC Name(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESCn1c(=O)/c(=C\c2ccc(-c3ccccc3Cl)s2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H20ClNO2S2/c1-21(2,3)18(24)12-19-23(4)20(25)17(27-19)11-13-9-10-16(26-13)14-7-5-6-8-15(14)22/h5-12H,1-4H3/b17-11+,19-12-
InChIKeyIVFXWJUQKINYMJ-YUQALFBESA-N
XLogP4.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one (CID 24656224) is (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one is Cn1c(=O)/c(=C\c2ccc(-c3ccccc3Cl)s2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is IVFXWJUQKINYMJ-YUQALFBESA-N. The full InChI is InChI=1S/C21H20ClNO2S2/c1-21(2,3)18(24)12-19-23(4)20(25)17(27-19)11-13-9-10-16(26-13)14-7-5-6-8-15(14)22/h5-12H,1-4H3/b17-11+,19-12-.
What are the key properties of (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one?
(2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 417.98 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[[5-(2-chlorophenyl)thiophen-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 24656224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).