(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

C21H21ClN2O2S — CID 46236520

About (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 46236520) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 46236520
• Molecular Formula: C21H21ClN2O2S
• Molecular Weight: 400.93 g/mol
• Exact Mass: 400.10
• IUPAC Name: (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
• InChI: InChI=1S/C21H21ClN2O2S/c1-4-15-7-5-6-8-17(15)24-20(26)19(27-21(24)23-13(2)3)12-14-9-10-18(25)16(22)11-14/h5-13,25H,4H2,1-3H3/b19-12-,23-21-
• InChIKey: YULNUQCLHVBLCS-RINAVELBSA-N
• XLogP: 5.49
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 46236520) is (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C.

What is the InChIKey of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is YULNUQCLHVBLCS-RINAVELBSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-4-15-7-5-6-8-17(15)24-20(26)19(27-21(24)23-13(2)3)12-14-9-10-18(25)16(22)11-14/h5-13,25H,4H2,1-3H3/b19-12-,23-21-.

What are the key properties of (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 400.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46236520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).