(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C18H14BrCl2N3O2S — CID 137118323

IUPAC(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(N2CCCC2)o1
InChIInChI=1S/C18H14BrCl2N3O2S/c19-11-8-10(26-17(11)24-6-1-2-7-24)9-14-16(25)23-18(27-14)22-13-5-3-4-12(20)15(13)21/h3-5,8-9H,1-2,6-7H2,(H,22,23,25)/b14-9-
InChIKeyNSEBLTIHWGDQBR-ZROIWOOFSA-N
MW487.21 g/mol
LogP5.84
Rot. Bonds3

About (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137118323) has the molecular formula C18H14BrCl2N3O2S and a molecular weight of 487.21 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137118323
Molecular FormulaC18H14BrCl2N3O2S
Molecular Weight487.21 g/mol
Exact Mass484.94
IUPAC Name(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(N2CCCC2)o1
InChIInChI=1S/C18H14BrCl2N3O2S/c19-11-8-10(26-17(11)24-6-1-2-7-24)9-14-16(25)23-18(27-14)22-13-5-3-4-12(20)15(13)21/h3-5,8-9H,1-2,6-7H2,(H,22,23,25)/b14-9-
InChIKeyNSEBLTIHWGDQBR-ZROIWOOFSA-N
XLogP5.84
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.21
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137173869
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051105
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135687818
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137044696
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487098
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527532
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135422689
(5E)-2-(2,3-dichlorophenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135603025
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135844492
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080480
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050243
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137044574

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137118323) is (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c(N2CCCC2)o1.
What is the InChIKey of (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NSEBLTIHWGDQBR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2S/c19-11-8-10(26-17(11)24-6-1-2-7-24)9-14-16(25)23-18(27-14)22-13-5-3-4-12(20)15(13)21/h3-5,8-9H,1-2,6-7H2,(H,22,23,25)/b14-9-.
What are the key properties of (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 487.21 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).