[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate

C18H12BrClN2O5S2 — CID 126088118

IUPAC[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)S1
InChIInChI=1S/C18H12BrClN2O5S2/c1-10(23)21-18-22-17(24)16(28-18)9-11-2-7-15(14(19)8-11)27-29(25,26)13-5-3-12(20)4-6-13/h2-9H,1H3,(H,21,22,23,24)/b16-9+
InChIKeyHXJMAFYDFBPJRW-CXUHLZMHSA-N
MW515.79 g/mol
LogP3.98
Rot. Bonds4

About [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate

[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate (PubChem CID 126088118) has the molecular formula C18H12BrClN2O5S2 and a molecular weight of 515.79 g/mol. Its IUPAC name is [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
PubChem CID126088118
Molecular FormulaC18H12BrClN2O5S2
Molecular Weight515.79 g/mol
Exact Mass513.91
IUPAC Name[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)S1
InChIInChI=1S/C18H12BrClN2O5S2/c1-10(23)21-18-22-17(24)16(28-18)9-11-2-7-15(14(19)8-11)27-29(25,26)13-5-3-12(20)4-6-13/h2-9H,1H3,(H,21,22,23,24)/b16-9+
InChIKeyHXJMAFYDFBPJRW-CXUHLZMHSA-N
XLogP3.98
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126091610
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
N-[(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1319979
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
N-[(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7333904
2-[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 5210562
[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 98236197
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137062835
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate (CID 126088118) is [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate is CC(=O)NC1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)S1.
What is the InChIKey of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate?
The InChIKey is HXJMAFYDFBPJRW-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H12BrClN2O5S2/c1-10(23)21-18-22-17(24)16(28-18)9-11-2-7-15(14(19)8-11)27-29(25,26)13-5-3-12(20)4-6-13/h2-9H,1H3,(H,21,22,23,24)/b16-9+.
What are the key properties of [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate?
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate has a molecular weight of 515.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126088118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).