3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid

C18H25NO6S2 — CID 175286723

IUPAC3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid
SMILESCOc1ccc(CC2SC(=O)N(CC(C)C)C2=O)cc1CCCS(=O)(=O)O
InChIInChI=1S/C18H25NO6S2/c1-12(2)11-19-17(20)16(26-18(19)21)10-13-6-7-15(25-3)14(9-13)5-4-8-27(22,23)24/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3,(H,22,23,24)
InChIKeyRLTZFROCPIHRBQ-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.78
Rot. Bonds9

About 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid

3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid (PubChem CID 175286723) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid
PubChem CID175286723
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Name3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid
SMILESCOc1ccc(CC2SC(=O)N(CC(C)C)C2=O)cc1CCCS(=O)(=O)O
InChIInChI=1S/C18H25NO6S2/c1-12(2)11-19-17(20)16(26-18(19)21)10-13-6-7-15(25-3)14(9-13)5-4-8-27(22,23)24/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3,(H,22,23,24)
InChIKeyRLTZFROCPIHRBQ-UHFFFAOYSA-N
XLogP2.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid (CID 175286723) is 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid is COc1ccc(CC2SC(=O)N(CC(C)C)C2=O)cc1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid?
The InChIKey is RLTZFROCPIHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-12(2)11-19-17(20)16(26-18(19)21)10-13-6-7-15(25-3)14(9-13)5-4-8-27(22,23)24/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3,(H,22,23,24).
What are the key properties of 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid?
3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid has a molecular weight of 415.53 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 175286723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).