3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C28H27N3O3S2 — CID 3607344

About 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3607344) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3607344
• Molecular Formula: C28H27N3O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.15
• IUPAC Name: 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3c(O)ccc4ccccc34)N(C3CCCCC3)C1=O)S2
• InChI: InChI=1S/C28H27N3O3S2/c1-30-21-16-19(34-2)13-15-23(21)35-27(30)25-26(33)31(18-9-4-3-5-10-18)28(36-25)29-24-20-11-7-6-8-17(20)12-14-22(24)32/h6-8,11-16,18,32H,3-5,9-10H2,1-2H3/b27-25?,29-28-
• InChIKey: QMFSYEDDKISPON-FCYFMNRGSA-N
• XLogP: 6.86
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3607344) is 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3c(O)ccc4ccccc34)N(C3CCCCC3)C1=O)S2.

What is the InChIKey of 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is QMFSYEDDKISPON-FCYFMNRGSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-30-21-16-19(34-2)13-15-23(21)35-27(30)25-26(33)31(18-9-4-3-5-10-18)28(36-25)29-24-20-11-7-6-8-17(20)12-14-22(24)32/h6-8,11-16,18,32H,3-5,9-10H2,1-2H3/b27-25?,29-28-.

What are the key properties of 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 517.68 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3607344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).