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

C27H20Cl3N3O2S — CID 137140549

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

(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137140549) has the molecular formula C27H20Cl3N3O2S and a molecular weight of 556.90 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137140549
• Molecular Formula: C27H20Cl3N3O2S
• Molecular Weight: 556.90 g/mol
• Exact Mass: 555.03
• IUPAC Name: (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S1
• InChI: InChI=1S/C27H20Cl3N3O2S/c1-15-19(13-25-26(34)32-27(36-25)31-22-12-17(28)8-10-24(22)35-2)18-5-3-4-6-23(18)33(15)14-16-7-9-20(29)21(30)11-16/h3-13H,14H2,1-2H3,(H,31,32,34)/b25-13-
• InChIKey: INFPMXHVYUSTQA-MXAYSNPKSA-N
• XLogP: 7.86
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	7.86
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-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137140549) is (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S1.

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

The InChIKey is INFPMXHVYUSTQA-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H20Cl3N3O2S/c1-15-19(13-25-26(34)32-27(36-25)31-22-12-17(28)8-10-24(22)35-2)18-5-3-4-6-23(18)33(15)14-16-7-9-20(29)21(30)11-16/h3-13H,14H2,1-2H3,(H,31,32,34)/b25-13-.

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

(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 556.90 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137140549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).