(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C32H31ClN2O2S — CID 126206175

IUPAC(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H31ClN2O2S/c1-19-10-24(14-29-30(36)35(31(37)38-29)28-5-3-4-26(33)15-28)20(2)34(19)27-8-6-25(7-9-27)32-16-21-11-22(17-32)13-23(12-21)18-32/h3-10,14-15,21-23H,11-13,16-18H2,1-2H3/b29-14+
InChIKeyGAAUMCGBJJPXJP-IPPBACCNSA-N
MW543.13 g/mol
LogP8.46
Rot. Bonds4

About (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126206175) has the molecular formula C32H31ClN2O2S and a molecular weight of 543.13 g/mol. Its IUPAC name is (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126206175
Molecular FormulaC32H31ClN2O2S
Molecular Weight543.13 g/mol
Exact Mass542.18
IUPAC Name(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H31ClN2O2S/c1-19-10-24(14-29-30(36)35(31(37)38-29)28-5-3-4-26(33)15-28)20(2)34(19)27-8-6-25(7-9-27)32-16-21-11-22(17-32)13-23(12-21)18-32/h3-10,14-15,21-23H,11-13,16-18H2,1-2H3/b29-14+
InChIKeyGAAUMCGBJJPXJP-IPPBACCNSA-N
XLogP8.46
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224381
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126048074
(5Z)-3-(3-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146486
methyl 3-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126214674
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871525
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278038
(5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126220960
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4518931
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6382376
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126206175) is (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GAAUMCGBJJPXJP-IPPBACCNSA-N. The full InChI is InChI=1S/C32H31ClN2O2S/c1-19-10-24(14-29-30(36)35(31(37)38-29)28-5-3-4-26(33)15-28)20(2)34(19)27-8-6-25(7-9-27)32-16-21-11-22(17-32)13-23(12-21)18-32/h3-10,14-15,21-23H,11-13,16-18H2,1-2H3/b29-14+.
What are the key properties of (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 543.13 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126206175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).