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

C24H25NO6S2 — CID 6212280

IUPAC[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO6S2/c1-15-6-9-17(10-7-15)33(28,29)31-18-11-8-16(12-19(18)30-5)13-20-23(27)25-22(32-20)14-21(26)24(2,3)4/h6-14H,1-5H3,(H,25,27)/b20-13-,22-14-
InChIKeyJIPATUNOQSWHPK-JPOLKSPQSA-N
MW487.60 g/mol
LogP2.75
Rot. Bonds6

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

[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6212280) has the molecular formula C24H25NO6S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6212280
Molecular FormulaC24H25NO6S2
Molecular Weight487.60 g/mol
Exact Mass487.11
IUPAC Name[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO6S2/c1-15-6-9-17(10-7-15)33(28,29)31-18-11-8-16(12-19(18)30-5)13-20-23(27)25-22(32-20)14-21(26)24(2,3)4/h6-14H,1-5H3,(H,25,27)/b20-13-,22-14-
InChIKeyJIPATUNOQSWHPK-JPOLKSPQSA-N
XLogP2.75
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6212280) is [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is JIPATUNOQSWHPK-JPOLKSPQSA-N. The full InChI is InChI=1S/C24H25NO6S2/c1-15-6-9-17(10-7-15)33(28,29)31-18-11-8-16(12-19(18)30-5)13-20-23(27)25-22(32-20)14-21(26)24(2,3)4/h6-14H,1-5H3,(H,25,27)/b20-13-,22-14-.
What are the key properties of [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 487.60 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6212280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).