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

C18H13BrN2O3S — CID 135483176

IUPAC3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccc(Br)c2)S1
InChIInChI=1S/C18H13BrN2O3S/c1-10-5-6-12(17(23)24)9-14(10)20-18-21-16(22)15(25-18)8-11-3-2-4-13(19)7-11/h2-9H,1H3,(H,23,24)(H,20,21,22)
InChIKeyNMZBBBHZYRZQKN-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.35
Rot. Bonds3

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

3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (PubChem CID 135483176) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
PubChem CID135483176
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Name3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccc(Br)c2)S1
InChIInChI=1S/C18H13BrN2O3S/c1-10-5-6-12(17(23)24)9-14(10)20-18-21-16(22)15(25-18)8-11-3-2-4-13(19)7-11/h2-9H,1H3,(H,23,24)(H,20,21,22)
InChIKeyNMZBBBHZYRZQKN-UHFFFAOYSA-N
XLogP4.35
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.35
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'}

Analyze 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-bromophenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404457
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135634697
3-[[5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483260
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5Z)-5-[(4-bromophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421066
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941504
4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948029

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (CID 135483176) is 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccc(Br)c2)S1.
What is the InChIKey of 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The InChIKey is NMZBBBHZYRZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-10-5-6-12(17(23)24)9-14(10)20-18-21-16(22)15(25-18)8-11-3-2-4-13(19)7-11/h2-9H,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid has a molecular weight of 417.28 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is sourced from PubChem (CID 135483176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).