4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C12H12N2O4S3 — CID 45481856

IUPAC4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCCO/C=C1/SC(=S)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C12H12N2O4S3/c1-2-18-7-10-11(15)14(12(19)20-10)8-3-5-9(6-4-8)21(13,16)17/h3-7H,2H2,1H3,(H2,13,16,17)/b10-7+
InChIKeyYSPCCYVOEJFBAR-JXMROGBWSA-N
MW344.44 g/mol
LogP1.58
Rot. Bonds4

About 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 45481856) has the molecular formula C12H12N2O4S3 and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID45481856
Molecular FormulaC12H12N2O4S3
Molecular Weight344.44 g/mol
Exact Mass344.00
IUPAC Name4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCCO/C=C1/SC(=S)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C12H12N2O4S3/c1-2-18-7-10-11(15)14(12(19)20-10)8-3-5-9(6-4-8)21(13,16)17/h3-7H,2H2,1H3,(H2,13,16,17)/b10-7+
InChIKeyYSPCCYVOEJFBAR-JXMROGBWSA-N
XLogP1.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[4-(4-chlorophenoxy)phenyl]-5-(ethoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134110184
4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312394
4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312345
(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134103556
(5E)-3-(2,5-dimethoxyphenyl)-5-(ethoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134103760
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
ethyl 4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
CID 2922450
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 45481856) is 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is CCO/C=C1/SC(=S)N(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is YSPCCYVOEJFBAR-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12N2O4S3/c1-2-18-7-10-11(15)14(12(19)20-10)8-3-5-9(6-4-8)21(13,16)17/h3-7H,2H2,1H3,(H2,13,16,17)/b10-7+.
What are the key properties of 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 344.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(ethoxymethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 45481856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).