ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C20H17BrN2O3S2 — CID 4640774

IUPACethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H17BrN2O3S2/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)12-28-20-23-17(11-27-20)13-7-9-14(21)10-8-13/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyGKYMGLBHNJZDJL-UHFFFAOYSA-N
MW477.41 g/mol
LogP5.48
Rot. Bonds7

About ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4640774) has the molecular formula C20H17BrN2O3S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4640774
Molecular FormulaC20H17BrN2O3S2
Molecular Weight477.41 g/mol
Exact Mass475.99
IUPAC Nameethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H17BrN2O3S2/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)12-28-20-23-17(11-27-20)13-7-9-14(21)10-8-13/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyGKYMGLBHNJZDJL-UHFFFAOYSA-N
XLogP5.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3677104
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
N-(2-ethylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3543552
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
N-(2-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3678775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4640774) is ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GKYMGLBHNJZDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S2/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)12-28-20-23-17(11-27-20)13-7-9-14(21)10-8-13/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 477.41 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4640774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).