methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate

C23H22N2O6S — CID 46948893

IUPACmethyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)C(c1ccc(OC)c(OC)c1)CC(=O)N2c1ccccc1
InChIInChI=1S/C23H22N2O6S/c1-29-17-10-9-14(11-18(17)30-2)16-12-19(26)25(15-7-5-4-6-8-15)22-21(16)32-23(28)24(22)13-20(27)31-3/h4-11,16H,12-13H2,1-3H3
InChIKeyXVEVKZXOBCPGRA-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate

methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 46948893) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID46948893
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)C(c1ccc(OC)c(OC)c1)CC(=O)N2c1ccccc1
InChIInChI=1S/C23H22N2O6S/c1-29-17-10-9-14(11-18(17)30-2)16-12-19(26)25(15-7-5-4-6-8-15)22-21(16)32-23(28)24(22)13-20(27)31-3/h4-11,16H,12-13H2,1-3H3
InChIKeyXVEVKZXOBCPGRA-UHFFFAOYSA-N
XLogP3.30
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (CID 46948893) is methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is COC(=O)Cn1c2c(sc1=O)C(c1ccc(OC)c(OC)c1)CC(=O)N2c1ccccc1.
What is the InChIKey of methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is XVEVKZXOBCPGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-29-17-10-9-14(11-18(17)30-2)16-12-19(26)25(15-7-5-4-6-8-15)22-21(16)32-23(28)24(22)13-20(27)31-3/h4-11,16H,12-13H2,1-3H3.
What are the key properties of methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 454.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(3,4-dimethoxyphenyl)-2,5-dioxo-4-phenyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 46948893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).