methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C22H20N4O6S3 — CID 23854147

IUPACmethyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C22H20N4O6S3/c1-31-19(29)13-3-7-15(8-4-13)23-17(27)11-33-21-25-26-22(35-21)34-12-18(28)24-16-9-5-14(6-10-16)20(30)32-2/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyAXNYDTYNDIYYNW-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.57
Rot. Bonds10

About methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23854147) has the molecular formula C22H20N4O6S3 and a molecular weight of 532.63 g/mol. Its IUPAC name is methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23854147
Molecular FormulaC22H20N4O6S3
Molecular Weight532.63 g/mol
Exact Mass532.05
IUPAC Namemethyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C22H20N4O6S3/c1-31-19(29)13-3-7-15(8-4-13)23-17(27)11-33-21-25-26-22(35-21)34-12-18(28)24-16-9-5-14(6-10-16)20(30)32-2/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyAXNYDTYNDIYYNW-UHFFFAOYSA-N
XLogP3.57
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2665598
dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 2663269
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
ethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2197717
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 50741146
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 25369910
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 23854147) is methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is AXNYDTYNDIYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S3/c1-31-19(29)13-3-7-15(8-4-13)23-17(27)11-33-21-25-26-22(35-21)34-12-18(28)24-16-9-5-14(6-10-16)20(30)32-2/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 532.63 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23854147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).