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

C16H17N3O5S3 — CID 2663269

IUPACdimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCSc1nnc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)s1
InChIInChI=1S/C16H17N3O5S3/c1-4-25-15-18-19-16(27-15)26-8-12(20)17-11-6-9(13(21)23-2)5-10(7-11)14(22)24-3/h5-7H,4,8H2,1-3H3,(H,17,20)
InChIKeyCUSKMBLYGOGAKV-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.95
Rot. Bonds8

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

dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2663269) has the molecular formula C16H17N3O5S3 and a molecular weight of 427.53 g/mol. Its IUPAC name is dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2663269
Molecular FormulaC16H17N3O5S3
Molecular Weight427.53 g/mol
Exact Mass427.03
IUPAC Namedimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCSc1nnc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)s1
InChIInChI=1S/C16H17N3O5S3/c1-4-25-15-18-19-16(27-15)26-8-12(20)17-11-6-9(13(21)23-2)5-10(7-11)14(22)24-3/h5-7H,4,8H2,1-3H3,(H,17,20)
InChIKeyCUSKMBLYGOGAKV-UHFFFAOYSA-N
XLogP2.95
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 2660669
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 7692187
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7737881
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 34775135

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 2663269) is dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is CCSc1nnc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)s1.
What is the InChIKey of dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is CUSKMBLYGOGAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S3/c1-4-25-15-18-19-16(27-15)26-8-12(20)17-11-6-9(13(21)23-2)5-10(7-11)14(22)24-3/h5-7H,4,8H2,1-3H3,(H,17,20).
What are the key properties of dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 427.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2663269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).