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

C23H18BrN3O3S — CID 126019774

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

3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid (PubChem CID 126019774) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid
• PubChem CID: 126019774
• Molecular Formula: C23H18BrN3O3S
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.03
• IUPAC Name: 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid
• SMILES: Cc1c(/N=C2/S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)cccc1C(=O)O
• InChI: InChI=1S/C23H18BrN3O3S/c1-14-18(22(29)30)9-4-10-19(14)25-23-26(2)21(28)20(31-23)13-17-8-5-11-27(17)16-7-3-6-15(24)12-16/h3-13H,1-2H3,(H,29,30)/b20-13-,25-23+
• InChIKey: MBTMAKVZLLLREP-DMDNQVQLSA-N
• XLogP: 5.48
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid (CID 126019774) is 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid is Cc1c(/N=C2/S/C(=C\c3cccn3-c3cccc(Br)c3)C(=O)N2C)cccc1C(=O)O.

What is the InChIKey of 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid?

The InChIKey is MBTMAKVZLLLREP-DMDNQVQLSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-14-18(22(29)30)9-4-10-19(14)25-23-26(2)21(28)20(31-23)13-17-8-5-11-27(17)16-7-3-6-15(24)12-16/h3-13H,1-2H3,(H,29,30)/b20-13-,25-23+.

What are the key properties of 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid?

3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid has a molecular weight of 496.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid is sourced from PubChem (CID 126019774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).