2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C31H20N4O4S3 — CID 137035902

About 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 137035902) has the molecular formula C31H20N4O4S3 and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• PubChem CID: 137035902
• Molecular Formula: C31H20N4O4S3
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.06
• IUPAC Name: 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)o3)S2)c(C)c1
• InChI: InChI=1S/C31H20N4O4S3/c1-16-7-10-22(17(2)13-16)32-30-34-27(36)25(40-30)15-19-9-12-26(39-19)42-31-33-23-11-8-18(14-24(23)41-31)35-28(37)20-5-3-4-6-21(20)29(35)38/h3-15H,1-2H3,(H,32,34,36)/b25-15-
• InChIKey: HUHJYIBSBHMWTK-MYYYXRDXSA-N
• XLogP: 7.35
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 137035902) is 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)o3)S2)c(C)c1.

What is the InChIKey of 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The InChIKey is HUHJYIBSBHMWTK-MYYYXRDXSA-N. The full InChI is InChI=1S/C31H20N4O4S3/c1-16-7-10-22(17(2)13-16)32-30-34-27(36)25(40-30)15-19-9-12-26(39-19)42-31-33-23-11-8-18(14-24(23)41-31)35-28(37)20-5-3-4-6-21(20)29(35)38/h3-15H,1-2H3,(H,32,34,36)/b25-15-.

What are the key properties of 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 608.73 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 137035902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).