methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate

C13H12BrN3O3S2 — CID 7163721

IUPACmethyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3O3S2/c1-20-11(19)7-21-6-10(18)15-13-17-16-12(22-13)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,17,18)
InChIKeyXJRYNOMHXNOJGJ-UHFFFAOYSA-N
MW402.30 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate

methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7163721) has the molecular formula C13H12BrN3O3S2 and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID7163721
Molecular FormulaC13H12BrN3O3S2
Molecular Weight402.30 g/mol
Exact Mass400.95
IUPAC Namemethyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H12BrN3O3S2/c1-20-11(19)7-21-6-10(18)15-13-17-16-12(22-13)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,17,18)
InChIKeyXJRYNOMHXNOJGJ-UHFFFAOYSA-N
XLogP2.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate (CID 7163721) is methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is XJRYNOMHXNOJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S2/c1-20-11(19)7-21-6-10(18)15-13-17-16-12(22-13)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,17,18).
What are the key properties of methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate?
methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 402.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7163721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).