2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C21H19ClN2O4S2 — CID 126168324

IUPAC2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC
InChIInChI=1S/C21H19ClN2O4S2/c1-4-28-18-13(6-5-7-16(18)27-3)11-17-20(26)24(21(29)30-17)23-19(25)14-9-8-12(2)10-15(14)22/h5-11H,4H2,1-3H3,(H,23,25)/b17-11+
InChIKeyQOKKWRUSODSISY-GZTJUZNOSA-N
MW462.98 g/mol
LogP4.60
Rot. Bonds6

About 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126168324) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
PubChem CID126168324
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Name2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC
InChIInChI=1S/C21H19ClN2O4S2/c1-4-28-18-13(6-5-7-16(18)27-3)11-17-20(26)24(21(29)30-17)23-19(25)14-9-8-12(2)10-15(14)22/h5-11H,4H2,1-3H3,(H,23,25)/b17-11+
InChIKeyQOKKWRUSODSISY-GZTJUZNOSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126169029
2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151657
N-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126147363
2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151621
N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2719240
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126155819
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126151431
2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3722613
2-chloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240195
N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126155959
N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126168381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126168324) is 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCOc1c(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC.
What is the InChIKey of 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The InChIKey is QOKKWRUSODSISY-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-4-28-18-13(6-5-7-16(18)27-3)11-17-20(26)24(21(29)30-17)23-19(25)14-9-8-12(2)10-15(14)22/h5-11H,4H2,1-3H3,(H,23,25)/b17-11+.
What are the key properties of 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 462.98 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126168324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).