4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C18H15BrN2O3S2 — CID 51567026

IUPAC4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)[C@H](c2ccccc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S2/c1-2-12-21-17(22)16(13-6-4-3-5-7-13)25-18(21)20-26(23,24)15-10-8-14(19)9-11-15/h2-11,16H,1,12H2/t16-/m0/s1
InChIKeyJYUUHVNVHLBYRX-INIZCTEOSA-N
MW451.37 g/mol
LogP4.00
Rot. Bonds5

About 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 51567026) has the molecular formula C18H15BrN2O3S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID51567026
Molecular FormulaC18H15BrN2O3S2
Molecular Weight451.37 g/mol
Exact Mass449.97
IUPAC Name4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)[C@H](c2ccccc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S2/c1-2-12-21-17(22)16(13-6-4-3-5-7-13)25-18(21)20-26(23,24)15-10-8-14(19)9-11-15/h2-11,16H,1,12H2/t16-/m0/s1
InChIKeyJYUUHVNVHLBYRX-INIZCTEOSA-N
XLogP4.00
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 6246576
2-[(2E)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 6176765
2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 98156976
2-[(2E)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 6176768
2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98156986
2-[2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 5234683
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
2-[(5S)-2-(benzenesulfonylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 1236136
2-[(2Z)-2-(benzenesulfonylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 18477647
2-[(5R)-2-(benzenesulfonylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 41168171
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 51567016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 51567026) is 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)[C@H](c2ccccc2)SC1=NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is JYUUHVNVHLBYRX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15BrN2O3S2/c1-2-12-21-17(22)16(13-6-4-3-5-7-13)25-18(21)20-26(23,24)15-10-8-14(19)9-11-15/h2-11,16H,1,12H2/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 451.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5S)-4-oxo-5-phenyl-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 51567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).