dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C21H17BrN2O5S2 — CID 4673533

IUPACdimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cs2)cc(C(=O)OC)c1
InChIInChI=1S/C21H17BrN2O5S2/c1-28-19(26)13-7-14(20(27)29-2)9-16(8-13)23-18(25)11-31-21-24-17(10-30-21)12-3-5-15(22)6-4-12/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyTYKALXMLOYNOGH-UHFFFAOYSA-N
MW521.41 g/mol
LogP4.88
Rot. Bonds7

About dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 4673533) has the molecular formula C21H17BrN2O5S2 and a molecular weight of 521.41 g/mol. Its IUPAC name is dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID4673533
Molecular FormulaC21H17BrN2O5S2
Molecular Weight521.41 g/mol
Exact Mass519.98
IUPAC Namedimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cs2)cc(C(=O)OC)c1
InChIInChI=1S/C21H17BrN2O5S2/c1-28-19(26)13-7-14(20(27)29-2)9-16(8-13)23-18(25)11-31-21-24-17(10-30-21)12-3-5-15(22)6-4-12/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyTYKALXMLOYNOGH-UHFFFAOYSA-N
XLogP4.88
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
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-(4-ethoxyphenyl)acetamide
CID 3677104
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4239700
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3965707
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 4673533) is dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cs2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is TYKALXMLOYNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S2/c1-28-19(26)13-7-14(20(27)29-2)9-16(8-13)23-18(25)11-31-21-24-17(10-30-21)12-3-5-15(22)6-4-12/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 521.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4673533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).