methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate

C13H10N2O3S3 — CID 54059093

IUPACmethyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(SCc2nc(-c3ccno3)cs2)cs1
InChIInChI=1S/C13H10N2O3S3/c1-17-13(16)11-4-8(5-20-11)19-7-12-15-9(6-21-12)10-2-3-14-18-10/h2-6H,7H2,1H3
InChIKeyLYJGLVMMEGGDJY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.94
Rot. Bonds5

About methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate

methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate (PubChem CID 54059093) has the molecular formula C13H10N2O3S3 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
PubChem CID54059093
Molecular FormulaC13H10N2O3S3
Molecular Weight338.44 g/mol
Exact Mass337.99
IUPAC Namemethyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(SCc2nc(-c3ccno3)cs2)cs1
InChIInChI=1S/C13H10N2O3S3/c1-17-13(16)11-4-8(5-20-11)19-7-12-15-9(6-21-12)10-2-3-14-18-10/h2-6H,7H2,1H3
InChIKeyLYJGLVMMEGGDJY-UHFFFAOYSA-N
XLogP3.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate (CID 54059093) is methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate is COC(=O)c1cc(SCc2nc(-c3ccno3)cs2)cs1.
What is the InChIKey of methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The InChIKey is LYJGLVMMEGGDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S3/c1-17-13(16)11-4-8(5-20-11)19-7-12-15-9(6-21-12)10-2-3-14-18-10/h2-6H,7H2,1H3.
What are the key properties of methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate is sourced from PubChem (CID 54059093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).