[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C16H9BrClNO4S3 — CID 2929837

IUPAC[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H9BrClNO4S3/c17-12-7-9(8-14-15(20)19-16(24)25-14)1-6-13(12)23-26(21,22)11-4-2-10(18)3-5-11/h1-8H,(H,19,20,24)
InChIKeyKAGWAHOQQDEMTB-UHFFFAOYSA-N
MW490.81 g/mol
LogP4.36
Rot. Bonds4

About [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 2929837) has the molecular formula C16H9BrClNO4S3 and a molecular weight of 490.81 g/mol. Its IUPAC name is [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID2929837
Molecular FormulaC16H9BrClNO4S3
Molecular Weight490.81 g/mol
Exact Mass488.86
IUPAC Name[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H9BrClNO4S3/c17-12-7-9(8-14-15(20)19-16(24)25-14)1-6-13(12)23-26(21,22)11-4-2-10(18)3-5-11/h1-8H,(H,19,20,24)
InChIKeyKAGWAHOQQDEMTB-UHFFFAOYSA-N
XLogP4.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073989
[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137062835
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
CID 126088118
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137074784
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
[3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2172533
methyl 2-[2-bromo-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126333450
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
CID 2885608
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 2929837) is [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=S)SC1=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is KAGWAHOQQDEMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO4S3/c17-12-7-9(8-14-15(20)19-16(24)25-14)1-6-13(12)23-26(21,22)11-4-2-10(18)3-5-11/h1-8H,(H,19,20,24).
What are the key properties of [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 490.81 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2929837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).