[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C14H13NO4S2 — CID 39967363

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)O[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C14H13NO4S2/c1-7-6-9(13(16)18-7)19-14(17)11-8(2)15-12(21-11)10-4-3-5-20-10/h3-5,7,9H,6H2,1-2H3/t7-,9+/m1/s1
InChIKeyORFFXFJBPIBEAX-APPZFPTMSA-N
MW323.40 g/mol
LogP3.04
Rot. Bonds3

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 39967363) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
PubChem CID39967363
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)O[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C14H13NO4S2/c1-7-6-9(13(16)18-7)19-14(17)11-8(2)15-12(21-11)10-4-3-5-20-10/h3-5,7,9H,6H2,1-2H3/t7-,9+/m1/s1
InChIKeyORFFXFJBPIBEAX-APPZFPTMSA-N
XLogP3.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 39967363) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccs2)sc1C(=O)O[C@H]1C[C@@H](C)OC1=O.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is ORFFXFJBPIBEAX-APPZFPTMSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-7-6-9(13(16)18-7)19-14(17)11-8(2)15-12(21-11)10-4-3-5-20-10/h3-5,7,9H,6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39967363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).