4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate

C18H12IN2O4S- — CID 54680128

IUPAC4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
SMILESCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13IN2O4S/c1-21-16(23)15(9-10-2-7-14(22)13(19)8-10)26-18(21)20-12-5-3-11(4-6-12)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+
InChIKeySUXXDTXZQVOFEY-LBVWADOBSA-M
MW479.28 g/mol
LogP3.30
Rot. Bonds3

About 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate

4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate (PubChem CID 54680128) has the molecular formula C18H12IN2O4S- and a molecular weight of 479.28 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate.

Molecular Properties

Compound Name4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
PubChem CID54680128
Molecular FormulaC18H12IN2O4S-
Molecular Weight479.28 g/mol
Exact Mass478.96
IUPAC Name4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
SMILESCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13IN2O4S/c1-21-16(23)15(9-10-2-7-14(22)13(19)8-10)26-18(21)20-12-5-3-11(4-6-12)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+
InChIKeySUXXDTXZQVOFEY-LBVWADOBSA-M
XLogP3.30
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
4-[[(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208891
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062882
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
4-[[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066031
4-[[(5E)-5-[[4-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 40989527
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-ethoxyphenolate
CID 54732885
4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408682
4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate?
The IUPAC name of 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate (CID 54680128) is 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate.
What is the SMILES notation for 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate?
The canonical SMILES for 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate is CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate?
The InChIKey is SUXXDTXZQVOFEY-LBVWADOBSA-M. The full InChI is InChI=1S/C18H13IN2O4S/c1-21-16(23)15(9-10-2-7-14(22)13(19)8-10)26-18(21)20-12-5-3-11(4-6-12)17(24)25/h2-9,22H,1H3,(H,24,25)/p-1/b15-9-,20-18+.
What are the key properties of 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate?
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate has a molecular weight of 479.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate is sourced from PubChem (CID 54680128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).