4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C21H20N2O3S — CID 5455905

IUPAC4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-3-14(2)23-19(24)18(13-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,25,26)/b18-13-,22-21-/t14-/m1/s1
InChIKeyGENNAYVHYJYJIA-CWGVEFTKSA-N
MW380.47 g/mol
LogP4.79
Rot. Bonds5

About 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 5455905) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID5455905
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-3-14(2)23-19(24)18(13-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,25,26)/b18-13-,22-21-/t14-/m1/s1
InChIKeyGENNAYVHYJYJIA-CWGVEFTKSA-N
XLogP4.79
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
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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Related Compounds

4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 22775365
4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6373327
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71819017
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 144967472

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 5455905) is 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC[C@@H](C)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is GENNAYVHYJYJIA-CWGVEFTKSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-14(2)23-19(24)18(13-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,25,26)/b18-13-,22-21-/t14-/m1/s1.
What are the key properties of 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 5455905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).