(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one

C27H22N4OS3 — CID 6111274

About (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 6111274) has the molecular formula C27H22N4OS3 and a molecular weight of 514.70 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 6111274
• Molecular Formula: C27H22N4OS3
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.10
• IUPAC Name: (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: CCN1/C(=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C27H22N4OS3/c1-4-30-21-10-5-6-11-23(21)34-26(30)24-25(32)31(19-9-7-8-16(2)14-19)27(35-24)29-18-12-13-22-20(15-18)28-17(3)33-22/h5-15H,4H2,1-3H3/b26-24-,29-27-
• InChIKey: YRKFMVARSQXWIP-NPGLLJSBSA-N
• XLogP: 7.48
• TPSA: 48.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
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)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one (CID 6111274) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one is CCN1/C(=C2/S/C(=N\c3ccc4sc(C)nc4c3)N(c3cccc(C)c3)C2=O)Sc2ccccc21.

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

The InChIKey is YRKFMVARSQXWIP-NPGLLJSBSA-N. The full InChI is InChI=1S/C27H22N4OS3/c1-4-30-21-10-5-6-11-23(21)34-26(30)24-25(32)31(19-9-7-8-16(2)14-19)27(35-24)29-18-12-13-22-20(15-18)28-17(3)33-22/h5-15H,4H2,1-3H3/b26-24-,29-27-.

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

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 514.70 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6111274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).