methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate

C14H18N4O4S5 — CID 167600808

IUPACmethyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nnc(Sc2nnc(SCC(C)C(=O)OC)s2)s1
InChIInChI=1S/C14H18N4O4S5/c1-7(9(19)21-3)5-23-11-15-17-13(25-11)27-14-18-16-12(26-14)24-6-8(2)10(20)22-4/h7-8H,5-6H2,1-4H3
InChIKeyJSCPBRMSRMFKMF-UHFFFAOYSA-N
MW466.66 g/mol
LogP3.34
Rot. Bonds10

About methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate

methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 167600808) has the molecular formula C14H18N4O4S5 and a molecular weight of 466.66 g/mol. Its IUPAC name is methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID167600808
Molecular FormulaC14H18N4O4S5
Molecular Weight466.66 g/mol
Exact Mass465.99
IUPAC Namemethyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nnc(Sc2nnc(SCC(C)C(=O)OC)s2)s1
InChIInChI=1S/C14H18N4O4S5/c1-7(9(19)21-3)5-23-11-15-17-13(25-11)27-14-18-16-12(26-14)24-6-8(2)10(20)22-4/h7-8H,5-6H2,1-4H3
InChIKeyJSCPBRMSRMFKMF-UHFFFAOYSA-N
XLogP3.34
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 167600808) is methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nnc(Sc2nnc(SCC(C)C(=O)OC)s2)s1.
What is the InChIKey of methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is JSCPBRMSRMFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S5/c1-7(9(19)21-3)5-23-11-15-17-13(25-11)27-14-18-16-12(26-14)24-6-8(2)10(20)22-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate?
methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 466.66 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[[5-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 167600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).