(5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one

C28H22N4O2S2 — CID 142860552

About (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 142860552) has the molecular formula C28H22N4O2S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 142860552
• Molecular Formula: C28H22N4O2S2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.12
• IUPAC Name: (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CN1C/C(=C2/S/C(=N\c3ccc(O)c4ncccc34)N(Cc3ccccc3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C28H22N4O2S2/c1-31-17-24(35-23-12-6-5-11-21(23)31)26-27(34)32(16-18-8-3-2-4-9-18)28(36-26)30-20-13-14-22(33)25-19(20)10-7-15-29-25/h2-15,33H,16-17H2,1H3/b26-24-,30-28-
• InChIKey: SHSBMCVRIJBXCA-ZFWUUWRMSA-N
• XLogP: 6.16
• TPSA: 69.03 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	510.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one (CID 142860552) is (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one is CN1C/C(=C2/S/C(=N\c3ccc(O)c4ncccc34)N(Cc3ccccc3)C2=O)Sc2ccccc21.

What is the InChIKey of (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is SHSBMCVRIJBXCA-ZFWUUWRMSA-N. The full InChI is InChI=1S/C28H22N4O2S2/c1-31-17-24(35-23-12-6-5-11-21(23)31)26-27(34)32(16-18-8-3-2-4-9-18)28(36-26)30-20-13-14-22(33)25-19(20)10-7-15-29-25/h2-15,33H,16-17H2,1H3/b26-24-,30-28-.

What are the key properties of (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 510.64 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).