2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C25H30N4O2S2 — CID 4013834

About 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4013834) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4013834
• Molecular Formula: C25H30N4O2S2
• Molecular Weight: 482.68 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C25H30N4O2S2/c1-6-27(7-2)18-12-10-17(11-13-18)26-25-29(9-4)23(30)22(33-25)24-28(8-3)20-16-19(31-5)14-15-21(20)32-24/h10-16H,6-9H2,1-5H3/b24-22?,26-25-
• InChIKey: YICPYMOYTXQOEO-YLXOAYKQSA-N
• XLogP: 5.93
• TPSA: 48.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 4013834) is 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(N(CC)CC)cc1.

What is the InChIKey of 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is YICPYMOYTXQOEO-YLXOAYKQSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-6-27(7-2)18-12-10-17(11-13-18)26-25-29(9-4)23(30)22(33-25)24-28(8-3)20-16-19(31-5)14-15-21(20)32-24/h10-16H,6-9H2,1-5H3/b24-22?,26-25-.

What are the key properties of 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 482.68 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]imino-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4013834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).