3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid

C13H10IN3O5S — CID 168620456

IUPAC3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(I)cc(C(=O)O)c2)NC1=O
InChIInChI=1S/C13H10IN3O5S/c14-8-2-6(1-7(3-8)12(21)22)5-15-17-13-16-11(20)9(23-13)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,21,22)(H,16,17,20)
InChIKeyGHFCLZTZWRKOEF-UHFFFAOYSA-N
MW447.21 g/mol
LogP1.39
Rot. Bonds5

About 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid

3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid (PubChem CID 168620456) has the molecular formula C13H10IN3O5S and a molecular weight of 447.21 g/mol. Its IUPAC name is 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid.

Molecular Properties

Compound Name3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid
PubChem CID168620456
Molecular FormulaC13H10IN3O5S
Molecular Weight447.21 g/mol
Exact Mass446.94
IUPAC Name3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(I)cc(C(=O)O)c2)NC1=O
InChIInChI=1S/C13H10IN3O5S/c14-8-2-6(1-7(3-8)12(21)22)5-15-17-13-16-11(20)9(23-13)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,21,22)(H,16,17,20)
InChIKeyGHFCLZTZWRKOEF-UHFFFAOYSA-N
XLogP1.39
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-fluoro-3,5-diiodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620877
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622429
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620609
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid?
The IUPAC name of 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid (CID 168620456) is 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid.
What is the SMILES notation for 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid?
The canonical SMILES for 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid is O=C(O)CC1SC(=NN=Cc2cc(I)cc(C(=O)O)c2)NC1=O.
What is the InChIKey of 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid?
The InChIKey is GHFCLZTZWRKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O5S/c14-8-2-6(1-7(3-8)12(21)22)5-15-17-13-16-11(20)9(23-13)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,21,22)(H,16,17,20).
What are the key properties of 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid?
3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid has a molecular weight of 447.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid is sourced from PubChem (CID 168620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).