ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H15ClN4O5S4 — CID 30750056

IUPACethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)s1
InChIInChI=1S/C13H15ClN4O5S4/c1-3-23-10(20)7-24-13-17-16-12(26-13)15-9(19)6-18(2)27(21,22)11-5-4-8(14)25-11/h4-5H,3,6-7H2,1-2H3,(H,15,16,19)
InChIKeyYQOIIUAWZFPBTM-UHFFFAOYSA-N
MW471.01 g/mol
LogP2.17
Rot. Bonds9

About ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 30750056) has the molecular formula C13H15ClN4O5S4 and a molecular weight of 471.01 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID30750056
Molecular FormulaC13H15ClN4O5S4
Molecular Weight471.01 g/mol
Exact Mass469.96
IUPAC Nameethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)s1
InChIInChI=1S/C13H15ClN4O5S4/c1-3-23-10(20)7-24-13-17-16-12(26-13)15-9(19)6-18(2)27(21,22)11-5-4-8(14)25-11/h4-5H,3,6-7H2,1-2H3,(H,15,16,19)
InChIKeyYQOIIUAWZFPBTM-UHFFFAOYSA-N
XLogP2.17
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029593
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
N-(2-butylpyrazol-3-yl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 86983067
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 78776431
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 30750056) is ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YQOIIUAWZFPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O5S4/c1-3-23-10(20)7-24-13-17-16-12(26-13)15-9(19)6-18(2)27(21,22)11-5-4-8(14)25-11/h4-5H,3,6-7H2,1-2H3,(H,15,16,19).
What are the key properties of ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 471.01 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 30750056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).