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

C30H38N4O2S2 — CID 3727185

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

3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3727185) has the molecular formula C30H38N4O2S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3727185
• Molecular Formula: C30H38N4O2S2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.24
• IUPAC Name: 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(/N=C2\SC(=C3Sc4ccc(OC)cc4N3CC)C(=O)N2C2CCCCC2)c(C)c1
• InChI: InChI=1S/C30H38N4O2S2/c1-6-32(7-2)22-14-16-24(20(4)18-22)31-30-34(21-12-10-9-11-13-21)28(35)27(38-30)29-33(8-3)25-19-23(36-5)15-17-26(25)37-29/h14-19,21H,6-13H2,1-5H3/b29-27?,31-30-
• InChIKey: CEAGTYXFJITGCY-VZYGRBMASA-N
• XLogP: 7.55
• TPSA: 48.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	7.55
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 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3727185) is 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/N=C2\SC(=C3Sc4ccc(OC)cc4N3CC)C(=O)N2C2CCCCC2)c(C)c1.

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

The InChIKey is CEAGTYXFJITGCY-VZYGRBMASA-N. The full InChI is InChI=1S/C30H38N4O2S2/c1-6-32(7-2)22-14-16-24(20(4)18-22)31-30-34(21-12-10-9-11-13-21)28(35)27(38-30)29-33(8-3)25-19-23(36-5)15-17-26(25)37-29/h14-19,21H,6-13H2,1-5H3/b29-27?,31-30-.

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

3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 550.79 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[4-(diethylamino)-2-methylphenyl]imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3727185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).