3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate

C24H23NO5S — CID 101362421

IUPAC3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C(=O)C1
InChIInChI=1S/C24H23NO5S/c1-24(2)20(25-18(26)14-17(21(25)31-24)22(27)29-3)23(28)30-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20H,14H2,1-3H3/t20-/m0/s1
InChIKeyJSALCIGPNCLVEX-FQEVSTJZSA-N
MW437.52 g/mol
LogP3.83
Rot. Bonds5

About 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate

3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 101362421) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID101362421
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C(=O)C1
InChIInChI=1S/C24H23NO5S/c1-24(2)20(25-18(26)14-17(21(25)31-24)22(27)29-3)23(28)30-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20H,14H2,1-3H3/t20-/m0/s1
InChIKeyJSALCIGPNCLVEX-FQEVSTJZSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 162933415
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70547686
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101085167
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
benzhydryl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11775581

Frequently Asked Questions

What is the IUPAC name of 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate (CID 101362421) is 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate is COC(=O)C1=C2SC(C)(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C(=O)C1.
What is the InChIKey of 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is JSALCIGPNCLVEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-24(2)20(25-18(26)14-17(21(25)31-24)22(27)29-3)23(28)30-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20H,14H2,1-3H3/t20-/m0/s1.
What are the key properties of 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate?
3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 101362421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).