[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate

C21H20BrN3O5S2 — CID 24818342

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C21H20BrN3O5S2/c1-14-5-2-3-8-18(14)25-19(26)10-20-24-16(13-31-20)12-30-21(27)11-23-32(28,29)17-7-4-6-15(22)9-17/h2-9,13,23H,10-12H2,1H3,(H,25,26)
InChIKeyGWGLPOLYVCZUHV-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.42
Rot. Bonds9

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 24818342) has the molecular formula C21H20BrN3O5S2 and a molecular weight of 538.45 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID24818342
Molecular FormulaC21H20BrN3O5S2
Molecular Weight538.45 g/mol
Exact Mass537.00
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C21H20BrN3O5S2/c1-14-5-2-3-8-18(14)25-19(26)10-20-24-16(13-31-20)12-30-21(27)11-23-32(28,29)17-7-4-6-15(22)9-17/h2-9,13,23H,10-12H2,1H3,(H,25,26)
InChIKeyGWGLPOLYVCZUHV-UHFFFAOYSA-N
XLogP3.42
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate (CID 24818342) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is GWGLPOLYVCZUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5S2/c1-14-5-2-3-8-18(14)25-19(26)10-20-24-16(13-31-20)12-30-21(27)11-23-32(28,29)17-7-4-6-15(22)9-17/h2-9,13,23H,10-12H2,1H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 538.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24818342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).