methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate

C22H22N2O4S — CID 155806775

IUPACmethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O
InChIInChI=1S/C22H22N2O4S/c1-28-22(27)17(12-15-8-4-2-5-9-15)23-13-19(25)24-18(20(23)26)14-29-21(24)16-10-6-3-7-11-16/h2-11,17-18,21H,12-14H2,1H3/t17?,18-,21+/m0/s1
InChIKeyNNYNNEHQSZESMH-MVDKKGTRSA-N
MW410.50 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate

methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate (PubChem CID 155806775) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate
PubChem CID155806775
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O
InChIInChI=1S/C22H22N2O4S/c1-28-22(27)17(12-15-8-4-2-5-9-15)23-13-19(25)24-18(20(23)26)14-29-21(24)16-10-6-3-7-11-16/h2-11,17-18,21H,12-14H2,1H3/t17?,18-,21+/m0/s1
InChIKeyNNYNNEHQSZESMH-MVDKKGTRSA-N
XLogP2.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate (CID 155806775) is methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O.
What is the InChIKey of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate?
The InChIKey is NNYNNEHQSZESMH-MVDKKGTRSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-28-22(27)17(12-15-8-4-2-5-9-15)23-13-19(25)24-18(20(23)26)14-29-21(24)16-10-6-3-7-11-16/h2-11,17-18,21H,12-14H2,1H3/t17?,18-,21+/m0/s1.
What are the key properties of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate?
methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate has a molecular weight of 410.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate is sourced from PubChem (CID 155806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).