(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one

C26H22FN3O2S2 — CID 7100457

About (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one

(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one (PubChem CID 7100457) has the molecular formula C26H22FN3O2S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 7100457
• Molecular Formula: C26H22FN3O2S2
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.11
• IUPAC Name: (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2
• InChI: InChI=1S/C26H22FN3O2S2/c1-16(17-7-5-4-6-8-17)28-26-30(19-11-9-18(27)10-12-19)24(31)23(34-26)25-29(2)21-15-20(32-3)13-14-22(21)33-25/h4-16H,1-3H3/b25-23-,28-26-/t16-/m1/s1
• InChIKey: ZRAPDXPZQMVBGG-ZGBNMBJQSA-N
• XLogP: 6.44
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one (CID 7100457) is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2.

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

The InChIKey is ZRAPDXPZQMVBGG-ZGBNMBJQSA-N. The full InChI is InChI=1S/C26H22FN3O2S2/c1-16(17-7-5-4-6-8-17)28-26-30(19-11-9-18(27)10-12-19)24(31)23(34-26)25-29(2)21-15-20(32-3)13-14-22(21)33-25/h4-16H,1-3H3/b25-23-,28-26-/t16-/m1/s1.

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

(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 491.61 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 7100457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).