sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid

C13H13NNaO5S3+ — CID 54611140

IUPACsodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(S(=O)(=O)O)c2)SC1=S.[Na+]
InChIInChI=1S/C13H13NO5S3.Na/c1-3-14-12(15)10(21-13(14)20)6-8-4-5-9(19-2)11(7-8)22(16,17)18;/h4-7H,3H2,1-2H3,(H,16,17,18);/q;+1/b10-6-;
InChIKeyDWHZLEJKEWXTOI-OTUCAILMSA-N
MW382.44 g/mol
LogP-0.83
Rot. Bonds4

About sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid

sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid (PubChem CID 54611140) has the molecular formula C13H13NNaO5S3+ and a molecular weight of 382.44 g/mol. Its IUPAC name is sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid
PubChem CID54611140
Molecular FormulaC13H13NNaO5S3+
Molecular Weight382.44 g/mol
Exact Mass381.98
IUPAC Namesodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(S(=O)(=O)O)c2)SC1=S.[Na+]
InChIInChI=1S/C13H13NO5S3.Na/c1-3-14-12(15)10(21-13(14)20)6-8-4-5-9(19-2)11(7-8)22(16,17)18;/h4-7H,3H2,1-2H3,(H,16,17,18);/q;+1/b10-6-;
InChIKeyDWHZLEJKEWXTOI-OTUCAILMSA-N
XLogP-0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-0.83
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654627
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2874043
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
ethyl 2-[2-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]ethylsulfanyl]acetate
CID 2917046
[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 2272404
(5Z)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277877
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
(5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663687
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
2-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514461

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid (CID 54611140) is sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid is CCN1C(=O)/C(=C/c2ccc(OC)c(S(=O)(=O)O)c2)SC1=S.[Na+].
What is the InChIKey of sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid?
The InChIKey is DWHZLEJKEWXTOI-OTUCAILMSA-N. The full InChI is InChI=1S/C13H13NO5S3.Na/c1-3-14-12(15)10(21-13(14)20)6-8-4-5-9(19-2)11(7-8)22(16,17)18;/h4-7H,3H2,1-2H3,(H,16,17,18);/q;+1/b10-6-;.
What are the key properties of sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid?
sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid has a molecular weight of 382.44 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 54611140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).