(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one

C26H20ClN5O2S — CID 18843712

About (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 18843712) has the molecular formula C26H20ClN5O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 18843712
• Molecular Formula: C26H20ClN5O2S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.10
• IUPAC Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)cc1
• InChI: InChI=1S/C26H20ClN5O2S/c1-31-25(33)23(35-26(31)29-22-12-13-28-15-21(22)27)14-18-16-32(19-6-4-3-5-7-19)30-24(18)17-8-10-20(34-2)11-9-17/h3-16H,1-2H3/b23-14-,29-26+
• InChIKey: YAMYRIXPWUEEAK-FIXHLOAWSA-N
• XLogP: 5.83
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	5.83
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)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 18843712) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)cc1.

What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is YAMYRIXPWUEEAK-FIXHLOAWSA-N. The full InChI is InChI=1S/C26H20ClN5O2S/c1-31-25(33)23(35-26(31)29-22-12-13-28-15-21(22)27)14-18-16-32(19-6-4-3-5-7-19)30-24(18)17-8-10-20(34-2)11-9-17/h3-16H,1-2H3/b23-14-,29-26+.

What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 502.00 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).