4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid

C10H8N2O4S2 — CID 171127983

IUPAC4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(S(=O)(=O)O)cc2)S1
InChIInChI=1S/C10H8N2O4S2/c11-10-12-9(13)8(17-10)5-6-1-3-7(4-2-6)18(14,15)16/h1-5H,(H2,11,12,13)(H,14,15,16)
InChIKeyZLUHEBXAPALZMT-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.07
Rot. Bonds2

About 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid

4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (PubChem CID 171127983) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
PubChem CID171127983
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(S(=O)(=O)O)cc2)S1
InChIInChI=1S/C10H8N2O4S2/c11-10-12-9(13)8(17-10)5-6-1-3-7(4-2-6)18(14,15)16/h1-5H,(H2,11,12,13)(H,14,15,16)
InChIKeyZLUHEBXAPALZMT-UHFFFAOYSA-N
XLogP1.07
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
2-imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171129571
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 171128966
[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 171129134
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 171129862
5-(dibenzofuran-2-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
CID 140682660
(5E)-2-imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 168510639
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
(5E)-2-imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 154792233
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586

Frequently Asked Questions

What is the IUPAC name of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (CID 171127983) is 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is [H]/N=C1\NC(=O)C(=Cc2ccc(S(=O)(=O)O)cc2)S1.
What is the InChIKey of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The InChIKey is ZLUHEBXAPALZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c11-10-12-9(13)8(17-10)5-6-1-3-7(4-2-6)18(14,15)16/h1-5H,(H2,11,12,13)(H,14,15,16).
What are the key properties of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid has a molecular weight of 284.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 171127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).