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

C13H10N2O2S3 — CID 86583850

IUPACO-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3ccno3)cs2)c(C)s1
InChIInChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6H,1-2H3
InChIKeyLSMBSQUZXCMNIY-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.16
Rot. Bonds3

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

O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate (PubChem CID 86583850) has the molecular formula C13H10N2O2S3 and a molecular weight of 322.44 g/mol. Its IUPAC name is O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate
PubChem CID86583850
Molecular FormulaC13H10N2O2S3
Molecular Weight322.44 g/mol
Exact Mass321.99
IUPAC NameO-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3ccno3)cs2)c(C)s1
InChIInChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6H,1-2H3
InChIKeyLSMBSQUZXCMNIY-UHFFFAOYSA-N
XLogP4.16
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate?
The IUPAC name of O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate (CID 86583850) is O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate.
What is the SMILES notation for O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate?
The canonical SMILES for O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate is COC(=S)c1cc(-c2nc(-c3ccno3)cs2)c(C)s1.
What is the InChIKey of O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate?
The InChIKey is LSMBSQUZXCMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6H,1-2H3.
What are the key properties of O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate?
O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate has a molecular weight of 322.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioate is sourced from PubChem (CID 86583850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).