3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20N2O2S2 — CID 23992546

IUPAC3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(CNc3ccccc3C)SC2=S)cc1
InChIInChI=1S/C19H20N2O2S2/c1-3-23-15-10-8-14(9-11-15)21-18(22)17(25-19(21)24)12-20-16-7-5-4-6-13(16)2/h4-11,17,20H,3,12H2,1-2H3
InChIKeyNDHMSDGUNHXCBL-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.24
Rot. Bonds6

About 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23992546) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23992546
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(CNc3ccccc3C)SC2=S)cc1
InChIInChI=1S/C19H20N2O2S2/c1-3-23-15-10-8-14(9-11-15)21-18(22)17(25-19(21)24)12-20-16-7-5-4-6-13(16)2/h4-11,17,20H,3,12H2,1-2H3
InChIKeyNDHMSDGUNHXCBL-UHFFFAOYSA-N
XLogP4.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23992546) is 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)C(CNc3ccccc3C)SC2=S)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NDHMSDGUNHXCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-23-15-10-8-14(9-11-15)21-18(22)17(25-19(21)24)12-20-16-7-5-4-6-13(16)2/h4-11,17,20H,3,12H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23992546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).