4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H19NO4S — CID 17470453

IUPAC4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCn1c(=O)/c(=C\c2ccc(C(=O)O)cc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19(4)16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23/h5-10H,1-4H3,(H,22,23)/b13-9+,15-10-
InChIKeyWWUHTZQZPPGYAK-IJYCUAFPSA-N
MW345.42 g/mol
LogP1.37
Rot. Bonds3

About 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 17470453) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID17470453
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCn1c(=O)/c(=C\c2ccc(C(=O)O)cc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19(4)16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23/h5-10H,1-4H3,(H,22,23)/b13-9+,15-10-
InChIKeyWWUHTZQZPPGYAK-IJYCUAFPSA-N
XLogP1.37
TPSA76.37 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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 17470453) is 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cn1c(=O)/c(=C\c2ccc(C(=O)O)cc2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is WWUHTZQZPPGYAK-IJYCUAFPSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2,3)14(20)10-15-19(4)16(21)13(24-15)9-11-5-7-12(8-6-11)17(22)23/h5-10H,1-4H3,(H,22,23)/b13-9+,15-10-.
What are the key properties of 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 17470453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).