(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

C20H22N2O2S2 — CID 1233093

IUPAC(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/S/C(=C\c3ccc(C)s3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13(2)12-22-19(23)18(11-17-10-5-14(3)25-17)26-20(22)21-15-6-8-16(24-4)9-7-15/h5-11,13H,12H2,1-4H3/b18-11-,21-20+
InChIKeyGDSLTYMPFOSGQT-HVEIJDALSA-N
MW386.54 g/mol
LogP5.33
Rot. Bonds5

About (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1233093) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1233093
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/S/C(=C\c3ccc(C)s3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13(2)12-22-19(23)18(11-17-10-5-14(3)25-17)26-20(22)21-15-6-8-16(24-4)9-7-15/h5-11,13H,12H2,1-4H3/b18-11-,21-20+
InChIKeyGDSLTYMPFOSGQT-HVEIJDALSA-N
XLogP5.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 1233093) is (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2/S/C(=C\c3ccc(C)s3)C(=O)N2CC(C)C)cc1.
What is the InChIKey of (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GDSLTYMPFOSGQT-HVEIJDALSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13(2)12-22-19(23)18(11-17-10-5-14(3)25-17)26-20(22)21-15-6-8-16(24-4)9-7-15/h5-11,13H,12H2,1-4H3/b18-11-,21-20+.
What are the key properties of (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 386.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methoxyphenyl)imino-3-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).