(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C28H27ClN2O3S — CID 135733038

About (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135733038) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135733038
• Molecular Formula: C28H27ClN2O3S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.14
• IUPAC Name: (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C28H27ClN2O3S/c1-3-4-5-19-8-13-23(14-9-19)30-28-31-27(32)26(35-28)17-21-10-15-24(25(16-21)33-2)34-18-20-6-11-22(29)12-7-20/h6-17H,3-5,18H2,1-2H3,(H,30,31,32)/b26-17-
• InChIKey: DDNJVUCPRTXYJG-ONUIUJJFSA-N
• XLogP: 7.16
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 135733038) is (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)S2)cc1.

What is the InChIKey of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is DDNJVUCPRTXYJG-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-3-4-5-19-8-13-23(14-9-19)30-28-31-27(32)26(35-28)17-21-10-15-24(25(16-21)33-2)34-18-20-6-11-22(29)12-7-20/h6-17H,3-5,18H2,1-2H3,(H,30,31,32)/b26-17-.

What are the key properties of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 507.06 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135733038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).