dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

C17H17NO4S — CID 5294176

IUPACdimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1C)[C@@H](c1ccccc1)SC2
InChIInChI=1S/C17H17NO4S/c1-10-13(16(19)21-2)14(17(20)22-3)12-9-23-15(18(10)12)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3/t15-/m1/s1
InChIKeyNCPUAZQBLWRIHM-OAHLLOKOSA-N
MW331.39 g/mol
LogP3.16
Rot. Bonds3

About dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (PubChem CID 5294176) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
PubChem CID5294176
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namedimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1C)[C@@H](c1ccccc1)SC2
InChIInChI=1S/C17H17NO4S/c1-10-13(16(19)21-2)14(17(20)22-3)12-9-23-15(18(10)12)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3/t15-/m1/s1
InChIKeyNCPUAZQBLWRIHM-OAHLLOKOSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The IUPAC name of dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate (CID 5294176) is dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(c1C)[C@@H](c1ccccc1)SC2.
What is the InChIKey of dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
The InChIKey is NCPUAZQBLWRIHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-10-13(16(19)21-2)14(17(20)22-3)12-9-23-15(18(10)12)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3/t15-/m1/s1.
What are the key properties of dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?
dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-5-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate is sourced from PubChem (CID 5294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).