S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate

C17H12BrFN2OS2 — CID 25024005

IUPACS-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate
SMILESO=C(CNc1nc(-c2ccc(F)cc2)cs1)Sc1ccccc1Br
InChIInChI=1S/C17H12BrFN2OS2/c18-13-3-1-2-4-15(13)24-16(22)9-20-17-21-14(10-23-17)11-5-7-12(19)8-6-11/h1-8,10H,9H2,(H,20,21)
InChIKeyBLHVIBCFYSYVTO-UHFFFAOYSA-N
MW423.33 g/mol
LogP5.44
Rot. Bonds5

About S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate

S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate (PubChem CID 25024005) has the molecular formula C17H12BrFN2OS2 and a molecular weight of 423.33 g/mol. Its IUPAC name is S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate.

Molecular Properties

Compound NameS-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate
PubChem CID25024005
Molecular FormulaC17H12BrFN2OS2
Molecular Weight423.33 g/mol
Exact Mass421.96
IUPAC NameS-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate
SMILESO=C(CNc1nc(-c2ccc(F)cc2)cs1)Sc1ccccc1Br
InChIInChI=1S/C17H12BrFN2OS2/c18-13-3-1-2-4-15(13)24-16(22)9-20-17-21-14(10-23-17)11-5-7-12(19)8-6-11/h1-8,10H,9H2,(H,20,21)
InChIKeyBLHVIBCFYSYVTO-UHFFFAOYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178781
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3893623
N-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 1132723
N-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetamide
CID 86802898
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanamide
CID 133371380
N-(2-benzylsulfinylethyl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 133372575
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]isoindole-1,3-dione
CID 59761353
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 63679014
N-(cyclopropylmethyl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 133371002
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 82134209
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241

Frequently Asked Questions

What is the IUPAC name of S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate?
The IUPAC name of S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate (CID 25024005) is S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate.
What is the SMILES notation for S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate?
The canonical SMILES for S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate is O=C(CNc1nc(-c2ccc(F)cc2)cs1)Sc1ccccc1Br.
What is the InChIKey of S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate?
The InChIKey is BLHVIBCFYSYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2OS2/c18-13-3-1-2-4-15(13)24-16(22)9-20-17-21-14(10-23-17)11-5-7-12(19)8-6-11/h1-8,10H,9H2,(H,20,21).
What are the key properties of S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate?
S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate has a molecular weight of 423.33 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bromophenyl) 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethanethioate is sourced from PubChem (CID 25024005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).