4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H17BrN2O4S2 — CID 42228248

IUPAC4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S2/c1-3-22-18(23)17(12-13-4-8-15(26-2)9-5-13)27-19(22)21-28(24,25)16-10-6-14(20)7-11-16/h4-12H,3H2,1-2H3/b17-12-,21-19?
InChIKeyGNVLBKNLXDBWDB-SCWWSTLWSA-N
MW481.39 g/mol
LogP4.14
Rot. Bonds5

About 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 42228248) has the molecular formula C19H17BrN2O4S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID42228248
Molecular FormulaC19H17BrN2O4S2
Molecular Weight481.39 g/mol
Exact Mass479.98
IUPAC Name4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S2/c1-3-22-18(23)17(12-13-4-8-15(26-2)9-5-13)27-19(22)21-28(24,25)16-10-6-14(20)7-11-16/h4-12H,3H2,1-2H3/b17-12-,21-19?
InChIKeyGNVLBKNLXDBWDB-SCWWSTLWSA-N
XLogP4.14
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567121
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 3331759
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3462971
4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3955249
N-[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4617574
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 98157058
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 42228248) is 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is GNVLBKNLXDBWDB-SCWWSTLWSA-N. The full InChI is InChI=1S/C19H17BrN2O4S2/c1-3-22-18(23)17(12-13-4-8-15(26-2)9-5-13)27-19(22)21-28(24,25)16-10-6-14(20)7-11-16/h4-12H,3H2,1-2H3/b17-12-,21-19?.
What are the key properties of 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 481.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 42228248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).