(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one

C17H19NO2S2 — CID 2700338

IUPAC(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C17H19NO2S2/c1-17(2,3)14(19)10-15-18-16(20)13(22-15)9-11-5-7-12(21-4)8-6-11/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10-
InChIKeyUEJIMOKXGSORDV-VIYDEIPASA-N
MW333.48 g/mol
LogP2.38
Rot. Bonds3

About (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2700338) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2700338
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C17H19NO2S2/c1-17(2,3)14(19)10-15-18-16(20)13(22-15)9-11-5-7-12(21-4)8-6-11/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10-
InChIKeyUEJIMOKXGSORDV-VIYDEIPASA-N
XLogP2.38
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2700338) is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one is CSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1.
What is the InChIKey of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UEJIMOKXGSORDV-VIYDEIPASA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-17(2,3)14(19)10-15-18-16(20)13(22-15)9-11-5-7-12(21-4)8-6-11/h5-10H,1-4H3,(H,18,20)/b13-9-,15-10-.
What are the key properties of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2700338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).