3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H22BrN3O3S — CID 4994903

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cccn2-c2ccc(Br)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C22H22BrN3O3S/c23-16-7-9-17(10-8-16)25-13-5-6-18(25)14-19-21(28)26(22(29)30-19)15-20(27)24-11-3-1-2-4-12-24/h5-10,13-14H,1-4,11-12,15H2
InChIKeyJPBFLSNXAHZOPV-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.68
Rot. Bonds4

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4994903) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4994903
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cccn2-c2ccc(Br)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C22H22BrN3O3S/c23-16-7-9-17(10-8-16)25-13-5-6-18(25)14-19-21(28)26(22(29)30-19)15-20(27)24-11-3-1-2-4-12-24/h5-10,13-14H,1-4,11-12,15H2
InChIKeyJPBFLSNXAHZOPV-UHFFFAOYSA-N
XLogP4.68
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6157323
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6281239
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1491003
(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6490289
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1311065
tert-butyl 2-[5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3985477
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124547389
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126380152
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126382592
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4994903) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2cccn2-c2ccc(Br)cc2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JPBFLSNXAHZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c23-16-7-9-17(10-8-16)25-13-5-6-18(25)14-19-21(28)26(22(29)30-19)15-20(27)24-11-3-1-2-4-12-24/h5-10,13-14H,1-4,11-12,15H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4994903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).