methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

C15H14Cl2N2O4S — CID 3782238

IUPACmethyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21
InChIInChI=1S/C15H14Cl2N2O4S/c1-23-15(22)14-19-11(7-24-14)13(21)18(6-12(19)20)5-8-2-3-9(16)10(17)4-8/h2-4,11,14H,5-7H2,1H3
InChIKeyLGYIUWCEGRHVPP-UHFFFAOYSA-N
MW389.26 g/mol
LogP1.78
Rot. Bonds3

About methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (PubChem CID 3782238) has the molecular formula C15H14Cl2N2O4S and a molecular weight of 389.26 g/mol. Its IUPAC name is methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
PubChem CID3782238
Molecular FormulaC15H14Cl2N2O4S
Molecular Weight389.26 g/mol
Exact Mass388.01
IUPAC Namemethyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21
InChIInChI=1S/C15H14Cl2N2O4S/c1-23-15(22)14-19-11(7-24-14)13(21)18(6-12(19)20)5-8-2-3-9(16)10(17)4-8/h2-4,11,14H,5-7H2,1H3
InChIKeyLGYIUWCEGRHVPP-UHFFFAOYSA-N
XLogP1.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (CID 3782238) is methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21.
What is the InChIKey of methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The InChIKey is LGYIUWCEGRHVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4S/c1-23-15(22)14-19-11(7-24-14)13(21)18(6-12(19)20)5-8-2-3-9(16)10(17)4-8/h2-4,11,14H,5-7H2,1H3.
What are the key properties of methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate has a molecular weight of 389.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,4-dichlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is sourced from PubChem (CID 3782238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).