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

C20H18N2O3S — CID 135948603

IUPAC3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-12(2)14-8-6-13(7-9-14)10-17-18(23)22-20(26-17)21-16-5-3-4-15(11-16)19(24)25/h3-12H,1-2H3,(H,24,25)(H,21,22,23)/b17-10-
InChIKeyIYKMDHRXGVRDHP-YVLHZVERSA-N
MW366.44 g/mol
LogP4.40
Rot. Bonds4

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

3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948603) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948603
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-12(2)14-8-6-13(7-9-14)10-17-18(23)22-20(26-17)21-16-5-3-4-15(11-16)19(24)25/h3-12H,1-2H3,(H,24,25)(H,21,22,23)/b17-10-
InChIKeyIYKMDHRXGVRDHP-YVLHZVERSA-N
XLogP4.40
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948603) is 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CC(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)cc1.
What is the InChIKey of 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is IYKMDHRXGVRDHP-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12(2)14-8-6-13(7-9-14)10-17-18(23)22-20(26-17)21-16-5-3-4-15(11-16)19(24)25/h3-12H,1-2H3,(H,24,25)(H,21,22,23)/b17-10-.
What are the key properties of 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).