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

C13H13BrN2O4S2 — CID 1346454

IUPACethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O4S2/c1-2-20-12(17)7-10-8-21-13(15-10)16-22(18,19)11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyPGUXTMPTPRTMHK-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.81
Rot. Bonds6

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

ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 1346454) has the molecular formula C13H13BrN2O4S2 and a molecular weight of 405.30 g/mol. Its IUPAC name is ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID1346454
Molecular FormulaC13H13BrN2O4S2
Molecular Weight405.30 g/mol
Exact Mass403.95
IUPAC Nameethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O4S2/c1-2-20-12(17)7-10-8-21-13(15-10)16-22(18,19)11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyPGUXTMPTPRTMHK-UHFFFAOYSA-N
XLogP2.81
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 1346454) is ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PGUXTMPTPRTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S2/c1-2-20-12(17)7-10-8-21-13(15-10)16-22(18,19)11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 405.30 g/mol, XLogP of 2.81, 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-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1346454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).