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

C16H16BrNO3S2 — CID 4515057

IUPAC2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)
InChIKeyKPYNDZSPESCRMS-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.29
Rot. Bonds6

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

2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 4515057) has the molecular formula C16H16BrNO3S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID4515057
Molecular FormulaC16H16BrNO3S2
Molecular Weight414.35 g/mol
Exact Mass412.98
IUPAC Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)
InChIKeyKPYNDZSPESCRMS-UHFFFAOYSA-N
XLogP4.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 3814595
2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 53348089
(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655450
(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 177371121
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528490
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351655
(2R)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655593
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6531905
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655575
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7344428

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 4515057) is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCCC(C(=O)O)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S.
What is the InChIKey of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is KPYNDZSPESCRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 414.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 4515057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).