2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H15BrN2O3S2 — CID 4609845

IUPAC2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S2/c1-10-7-12(11(2)21(10)14-5-3-13(19)4-6-14)8-15-17(24)20(9-16(22)23)18(25)26-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyDUXWOUSSUPYMHS-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.14
Rot. Bonds4

About 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 4609845) has the molecular formula C18H15BrN2O3S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID4609845
Molecular FormulaC18H15BrN2O3S2
Molecular Weight451.37 g/mol
Exact Mass449.97
IUPAC Name2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S2/c1-10-7-12(11(2)21(10)14-5-3-13(19)4-6-14)8-15-17(24)20(9-16(22)23)18(25)26-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyDUXWOUSSUPYMHS-UHFFFAOYSA-N
XLogP4.14
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2312282
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871451
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
2-[(5E)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 21230794
2-[(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17297435
2-[5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2939433
4-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 6035223
2-[5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4306992
2-[(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6524972
6-[(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2312293
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126234126
(5Z)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150482

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 4609845) is 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DUXWOUSSUPYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S2/c1-10-7-12(11(2)21(10)14-5-3-13(19)4-6-14)8-15-17(24)20(9-16(22)23)18(25)26-15/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 451.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 4609845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).