ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate

C13H12BrFN2O4S2 — CID 10202501

IUPACethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H12BrFN2O4S2/c1-2-21-12(18)6-9-7-22-13(16-9)17-23(19,20)11-4-3-8(14)5-10(11)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyXQETZYRGNIDJBQ-UHFFFAOYSA-N
MW423.29 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 10202501) has the molecular formula C13H12BrFN2O4S2 and a molecular weight of 423.29 g/mol. Its IUPAC name is ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID10202501
Molecular FormulaC13H12BrFN2O4S2
Molecular Weight423.29 g/mol
Exact Mass421.94
IUPAC Nameethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H12BrFN2O4S2/c1-2-21-12(18)6-9-7-22-13(16-9)17-23(19,20)11-4-3-8(14)5-10(11)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyXQETZYRGNIDJBQ-UHFFFAOYSA-N
XLogP2.95
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546952
ethyl 2-[2-[(2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10268845
ethyl 2-[2-[(3-bromothiophen-2-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 61456143
ethyl 2-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10294454
2-[2-[(2,4-difluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43328550
ethyl 2-[2-(quinolin-8-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 10199594
ethyl 2-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624476
sodium N-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfamate
CID 174221224
ethyl 2-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 16874821
2-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43344111
ethyl 2-[2-[(4-cyanophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10269387
2-[2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 10202501) is ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2F)n1.
What is the InChIKey of ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XQETZYRGNIDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O4S2/c1-2-21-12(18)6-9-7-22-13(16-9)17-23(19,20)11-4-3-8(14)5-10(11)15/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 423.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 10202501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).