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

C19H15BrN2O3S2 — CID 3501672

IUPACmethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrN2O3S2/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-27-19-22-16(10-26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyTUIVAEUMOXNQGO-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.09
Rot. Bonds6

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

methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3501672) has the molecular formula C19H15BrN2O3S2 and a molecular weight of 463.38 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3501672
Molecular FormulaC19H15BrN2O3S2
Molecular Weight463.38 g/mol
Exact Mass461.97
IUPAC Namemethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrN2O3S2/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-27-19-22-16(10-26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyTUIVAEUMOXNQGO-UHFFFAOYSA-N
XLogP5.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
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
N-(2-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3678775
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
N-(2-benzoylphenyl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4256954
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
N-(2-ethylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3543552
methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 50773749
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3677104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3501672) is methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is TUIVAEUMOXNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S2/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-27-19-22-16(10-26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 463.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3501672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).