2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

C27H23N3O4S2 — CID 3770085

About 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 3770085) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3770085
• Molecular Formula: C27H23N3O4S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\c3ccc(C(C)=O)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C27H23N3O4S2/c1-4-29-22-15-21(34-3)13-14-23(22)35-26(29)24-25(33)30(19-9-11-20(32)12-10-19)27(36-24)28-18-7-5-17(6-8-18)16(2)31/h5-15,32H,4H2,1-3H3/b26-24?,28-27-
• InChIKey: SQEHKTMZXGNYNP-OSXSRTQZSA-N
• XLogP: 6.17
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (CID 3770085) is 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\c3ccc(C(C)=O)cc3)N(c3ccc(O)cc3)C2=O)Sc2ccc(OC)cc21.

What is the InChIKey of 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The InChIKey is SQEHKTMZXGNYNP-OSXSRTQZSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-4-29-22-15-21(34-3)13-14-23(22)35-26(29)24-25(33)30(19-9-11-20(32)12-10-19)27(36-24)28-18-7-5-17(6-8-18)16(2)31/h5-15,32H,4H2,1-3H3/b26-24?,28-27-.

What are the key properties of 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?

2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 517.63 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3770085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).