(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

C20H18ClIN2O3S — CID 126083924

About (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126083924) has the molecular formula C20H18ClIN2O3S and a molecular weight of 528.80 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126083924
• Molecular Formula: C20H18ClIN2O3S
• Molecular Weight: 528.80 g/mol
• Exact Mass: 527.98
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C20H18ClIN2O3S/c1-3-8-24-19(26)17(11-12-9-15(22)18(25)16(10-12)27-2)28-20(24)23-14-6-4-13(21)5-7-14/h4-7,9-11,25H,3,8H2,1-2H3/b17-11-,23-20+
• InChIKey: FIPBOLNTRASZRF-RVIYGNEXSA-N
• XLogP: 5.67
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.80
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126083924) is (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is FIPBOLNTRASZRF-RVIYGNEXSA-N. The full InChI is InChI=1S/C20H18ClIN2O3S/c1-3-8-24-19(26)17(11-12-9-15(22)18(25)16(10-12)27-2)28-20(24)23-14-6-4-13(21)5-7-14/h4-7,9-11,25H,3,8H2,1-2H3/b17-11-,23-20+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 528.80 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126083924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).