(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H20FN3O3S2 — CID 6035901

About (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6035901) has the molecular formula C25H20FN3O3S2 and a molecular weight of 493.59 g/mol. Its IUPAC name is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6035901
• Molecular Formula: C25H20FN3O3S2
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.09
• IUPAC Name: (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H20FN3O3S2/c1-28-20-14-19(32-3)12-13-21(20)33-24(28)22-23(30)29(17-8-4-15(26)5-9-17)25(34-22)27-16-6-10-18(31-2)11-7-16/h4-14H,1-3H3/b24-22-,27-25-
• InChIKey: QOMXSBFTONSCIL-SMTACHQSSA-N
• XLogP: 6.02
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	6.02
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)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 6035901) is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1.

What is the InChIKey of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QOMXSBFTONSCIL-SMTACHQSSA-N. The full InChI is InChI=1S/C25H20FN3O3S2/c1-28-20-14-19(32-3)12-13-21(20)33-24(28)22-23(30)29(17-8-4-15(26)5-9-17)25(34-22)27-16-6-10-18(31-2)11-7-16/h4-14H,1-3H3/b24-22-,27-25-.

What are the key properties of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 493.59 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6035901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).