(2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H22BrClN2O4S2 — CID 6236390

About (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6236390) has the molecular formula C27H22BrClN2O4S2 and a molecular weight of 617.97 g/mol. Its IUPAC name is (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 6236390
• Molecular Formula: C27H22BrClN2O4S2
• Molecular Weight: 617.97 g/mol
• Exact Mass: 615.99
• IUPAC Name: (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(/C=c2\s/c(=C\S(=O)(=O)c3ccc(Cl)cc3)n(CC(=O)c3ccc(Br)cc3)c2=O)cc1
• InChI: InChI=1S/C27H22BrClN2O4S2/c1-30(2)22-11-3-18(4-12-22)15-25-27(33)31(16-24(32)19-5-7-20(28)8-6-19)26(36-25)17-37(34,35)23-13-9-21(29)10-14-23/h3-15,17H,16H2,1-2H3/b25-15-,26-17-
• InChIKey: OQJOWCBEZBJCJU-ZJBVHHKSSA-N
• XLogP: 4.32
• TPSA: 76.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.97
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 6236390) is (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=c2\s/c(=C\S(=O)(=O)c3ccc(Cl)cc3)n(CC(=O)c3ccc(Br)cc3)c2=O)cc1.

What is the InChIKey of (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is OQJOWCBEZBJCJU-ZJBVHHKSSA-N. The full InChI is InChI=1S/C27H22BrClN2O4S2/c1-30(2)22-11-3-18(4-12-22)15-25-27(33)31(16-24(32)19-5-7-20(28)8-6-19)26(36-25)17-37(34,35)23-13-9-21(29)10-14-23/h3-15,17H,16H2,1-2H3/b25-15-,26-17-.

What are the key properties of (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

(2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 617.97 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6236390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).