S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

C18H14BrN3O2S3 — CID 11340585

IUPACS-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
SMILESO=C(CNN1C(=O)CSC1c1ccc(Br)cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C18H14BrN3O2S3/c19-12-7-5-11(6-8-12)17-22(15(23)10-25-17)20-9-16(24)27-18-21-13-3-1-2-4-14(13)26-18/h1-8,17,20H,9-10H2
InChIKeySAEDPTWRMQNREW-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.46
Rot. Bonds5

About S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (PubChem CID 11340585) has the molecular formula C18H14BrN3O2S3 and a molecular weight of 480.43 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
PubChem CID11340585
Molecular FormulaC18H14BrN3O2S3
Molecular Weight480.43 g/mol
Exact Mass478.94
IUPAC NameS-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
SMILESO=C(CNN1C(=O)CSC1c1ccc(Br)cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C18H14BrN3O2S3/c19-12-7-5-11(6-8-12)17-22(15(23)10-25-17)20-9-16(24)27-18-21-13-3-1-2-4-14(13)26-18/h1-8,17,20H,9-10H2
InChIKeySAEDPTWRMQNREW-UHFFFAOYSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]acetamide
CID 25140448
S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
CID 11203754
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-1,3-thiazolidin-4-one
CID 3332829
S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
CID 11409844
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 11441465
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
3-(4-bromoanilino)-2-phenyl-1,3-thiazolidin-4-one
CID 3057291
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
2-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 46203768
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (CID 11340585) is S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is O=C(CNN1C(=O)CSC1c1ccc(Br)cc1)Sc1nc2ccccc2s1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The InChIKey is SAEDPTWRMQNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S3/c19-12-7-5-11(6-8-12)17-22(15(23)10-25-17)20-9-16(24)27-18-21-13-3-1-2-4-14(13)26-18/h1-8,17,20H,9-10H2.
What are the key properties of S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate has a molecular weight of 480.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 2-[[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is sourced from PubChem (CID 11340585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).