[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate

C14H14ClNO5S3 — CID 2296946

IUPAC[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OS(C)(=O)=O
InChIInChI=1S/C14H14ClNO5S3/c1-4-20-10-6-8(5-9(15)12(10)21-24(3,18)19)7-11-13(17)16(2)14(22)23-11/h5-7H,4H2,1-3H3/b11-7+
InChIKeyUBFQAHMEGGJPBS-YRNVUSSQSA-N
MW407.92 g/mol
LogP2.91
Rot. Bonds5

About [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate

[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 2296946) has the molecular formula C14H14ClNO5S3 and a molecular weight of 407.92 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
PubChem CID2296946
Molecular FormulaC14H14ClNO5S3
Molecular Weight407.92 g/mol
Exact Mass406.97
IUPAC Name[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OS(C)(=O)=O
InChIInChI=1S/C14H14ClNO5S3/c1-4-20-10-6-8(5-9(15)12(10)21-24(3,18)19)7-11-13(17)16(2)14(22)23-11/h5-7H,4H2,1-3H3/b11-7+
InChIKeyUBFQAHMEGGJPBS-YRNVUSSQSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate 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

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356461
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5116221
(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189734
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198692
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344742
[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 4273002
[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2298429
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335322
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278168
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124553476

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate (CID 2296946) is [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate is CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OS(C)(=O)=O.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is UBFQAHMEGGJPBS-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14ClNO5S3/c1-4-20-10-6-8(5-9(15)12(10)21-24(3,18)19)7-11-13(17)16(2)14(22)23-11/h5-7H,4H2,1-3H3/b11-7+.
What are the key properties of [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate?
[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 407.92 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).