4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C21H16N4O5S2 — CID 137169628

About 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 137169628) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 137169628
• Molecular Formula: C21H16N4O5S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.06
• IUPAC Name: 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ncc(C=C2S/C(=N/c3cc4ccccc4cc3O)NC2=O)s1
• InChI: InChI=1S/C21H16N4O5S2/c26-15-8-12-4-2-1-3-11(12)7-14(15)23-21-25-19(30)16(32-21)9-13-10-22-20(31-13)24-17(27)5-6-18(28)29/h1-4,7-10,26H,5-6H2,(H,28,29)(H,22,24,27)(H,23,25,30)
• InChIKey: MMCODJOZBHEHFD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 140.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 137169628) is 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ncc(C=C2S/C(=N/c3cc4ccccc4cc3O)NC2=O)s1.

What is the InChIKey of 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MMCODJOZBHEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c26-15-8-12-4-2-1-3-11(12)7-14(15)23-21-25-19(30)16(32-21)9-13-10-22-20(31-13)24-17(27)5-6-18(28)29/h1-4,7-10,26H,5-6H2,(H,28,29)(H,22,24,27)(H,23,25,30).

What are the key properties of 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 468.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 137169628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).