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

C28H22ClN5O2S — CID 18843403

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

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843403) has the molecular formula C28H22ClN5O2S and a molecular weight of 528.04 g/mol. Its IUPAC name is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18843403
• Molecular Formula: C28H22ClN5O2S
• Molecular Weight: 528.04 g/mol
• Exact Mass: 527.12
• IUPAC Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)S/C1=N/c1cccnc1Cl
• InChI: InChI=1S/C28H22ClN5O2S/c1-3-16-33-27(35)24(37-28(33)31-23-10-7-15-30-26(23)29)17-20-18-34(21-8-5-4-6-9-21)32-25(20)19-11-13-22(36-2)14-12-19/h3-15,17-18H,1,16H2,2H3/b24-17-,31-28+
• InChIKey: ZHAUROWIDSFODG-KUOAVTDZSA-N
• XLogP: 6.39
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.04
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843403) is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)S/C1=N/c1cccnc1Cl.

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

The InChIKey is ZHAUROWIDSFODG-KUOAVTDZSA-N. The full InChI is InChI=1S/C28H22ClN5O2S/c1-3-16-33-27(35)24(37-28(33)31-23-10-7-15-30-26(23)29)17-20-18-34(21-8-5-4-6-9-21)32-25(20)19-11-13-22(36-2)14-12-19/h3-15,17-18H,1,16H2,2H3/b24-17-,31-28+.

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

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 528.04 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).