2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C15H12BrN3OS — CID 135463852

IUPAC2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCn1cccc1C=C1S/C(=N/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C15H12BrN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20)
InChIKeyOHLDJNKEDJUXHP-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.68
Rot. Bonds2

About 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135463852) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135463852
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCn1cccc1C=C1S/C(=N/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C15H12BrN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20)
InChIKeyOHLDJNKEDJUXHP-UHFFFAOYSA-N
XLogP3.68
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
(5E)-2-(4-bromophenyl)imino-5-[(1-methylindol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529219
2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135938581
2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
CID 135765952
(5E)-2-(2-fluorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529226
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173179
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
(5Z)-2-(4-bromophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137044561
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047389
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
(5Z)-2-(4-bromophenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135504595

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135463852) is 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cn1cccc1C=C1S/C(=N/c2ccc(Br)cc2)NC1=O.
What is the InChIKey of 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OHLDJNKEDJUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20).
What are the key properties of 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 362.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135463852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).