methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C18H19NO4S — CID 4882547

IUPACmethyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19-16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23-4/h5-10H,1-4H3,(H,19,21)
InChIKeySHKAPQFQJFIWMD-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.45
Rot. Bonds3

About methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4882547) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID4882547
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19-16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23-4/h5-10H,1-4H3,(H,19,21)
InChIKeySHKAPQFQJFIWMD-UHFFFAOYSA-N
XLogP1.45
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4882547) is methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is SHKAPQFQJFIWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19-16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23-4/h5-10H,1-4H3,(H,19,21).
What are the key properties of methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4882547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).