3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H20N2O4S — CID 135545097

IUPAC3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCOc1ccccc1C=C1S/C(=N/c2cccc(C(=O)O)c2)NC1=O
InChIInChI=1S/C21H20N2O4S/c1-2-3-11-27-17-10-5-4-7-14(17)13-18-19(24)23-21(28-18)22-16-9-6-8-15(12-16)20(25)26/h4-10,12-13H,2-3,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyRENVCRRPTAZCND-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.46
Rot. Bonds7

About 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135545097) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135545097
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCOc1ccccc1C=C1S/C(=N/c2cccc(C(=O)O)c2)NC1=O
InChIInChI=1S/C21H20N2O4S/c1-2-3-11-27-17-10-5-4-7-14(17)13-18-19(24)23-21(28-18)22-16-9-6-8-15(12-16)20(25)26/h4-10,12-13H,2-3,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyRENVCRRPTAZCND-UHFFFAOYSA-N
XLogP4.46
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948198
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137173567
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 136728288
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626
3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
(5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064761

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135545097) is 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCOc1ccccc1C=C1S/C(=N/c2cccc(C(=O)O)c2)NC1=O.
What is the InChIKey of 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is RENVCRRPTAZCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-3-11-27-17-10-5-4-7-14(17)13-18-19(24)23-21(28-18)22-16-9-6-8-15(12-16)20(25)26/h4-10,12-13H,2-3,11H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135545097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).