3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C10H12N3O5S3- — CID 2440788

IUPAC3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)NC(=O)CSc1nnc(SCCC(=O)[O-])s1
InChIInChI=1S/C10H13N3O5S3/c1-2-18-8(17)11-6(14)5-20-10-13-12-9(21-10)19-4-3-7(15)16/h2-5H2,1H3,(H,15,16)(H,11,14,17)/p-1
InChIKeyGXILFDAJRYWTQI-UHFFFAOYSA-M
MW350.42 g/mol
LogP0.14
Rot. Bonds8

About 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 2440788) has the molecular formula C10H12N3O5S3- and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID2440788
Molecular FormulaC10H12N3O5S3-
Molecular Weight350.42 g/mol
Exact Mass349.99
IUPAC Name3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)NC(=O)CSc1nnc(SCCC(=O)[O-])s1
InChIInChI=1S/C10H13N3O5S3/c1-2-18-8(17)11-6(14)5-20-10-13-12-9(21-10)19-4-3-7(15)16/h2-5H2,1H3,(H,15,16)(H,11,14,17)/p-1
InChIKeyGXILFDAJRYWTQI-UHFFFAOYSA-M
XLogP0.14
TPSA121.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 2445610
ethyl N-[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]carbamate
CID 43250606
N-carbamoyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47135642
ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 118909301
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
N-carbamoyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 110186338
N-carbamoyl-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379533
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095
2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529310
N-(ethylideneamino)-2-[[5-[2-(2-ethylidenehydrazinyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4170580

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 2440788) is 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)NC(=O)CSc1nnc(SCCC(=O)[O-])s1.
What is the InChIKey of 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is GXILFDAJRYWTQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N3O5S3/c1-2-18-8(17)11-6(14)5-20-10-13-12-9(21-10)19-4-3-7(15)16/h2-5H2,1H3,(H,15,16)(H,11,14,17)/p-1.
What are the key properties of 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 350.42 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 2440788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).