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

C26H19BrClN3O2S — CID 137162296

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

(5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137162296) has the molecular formula C26H19BrClN3O2S and a molecular weight of 552.88 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137162296
• Molecular Formula: C26H19BrClN3O2S
• Molecular Weight: 552.88 g/mol
• Exact Mass: 551.01
• IUPAC Name: (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)S1
• InChI: InChI=1S/C26H19BrClN3O2S/c1-33-23-11-10-19(28)13-21(23)29-26-30-25(32)24(34-26)12-17-15-31(22-5-3-2-4-20(17)22)14-16-6-8-18(27)9-7-16/h2-13,15H,14H2,1H3,(H,29,30,32)/b24-12-
• InChIKey: POPDTDRHIOGEQV-MSXFZWOLSA-N
• XLogP: 7.01
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	7.01
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)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137162296) is (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)S1.

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

The InChIKey is POPDTDRHIOGEQV-MSXFZWOLSA-N. The full InChI is InChI=1S/C26H19BrClN3O2S/c1-33-23-11-10-19(28)13-21(23)29-26-30-25(32)24(34-26)12-17-15-31(22-5-3-2-4-20(17)22)14-16-6-8-18(27)9-7-16/h2-13,15H,14H2,1H3,(H,29,30,32)/b24-12-.

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

(5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 552.88 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).