methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate

C24H21ClN2O8S — CID 98084760

IUPACmethyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O8S/c1-31-16-8-14(19(33-3)21-20(16)34-11-35-21)15-9-17(28)27(13-6-4-5-12(25)7-13)23-22(15)36-24(30)26(23)10-18(29)32-2/h4-8,15H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyPBLFYYNPVUCEQE-HNNXBMFYSA-N
MW532.96 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate

methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 98084760) has the molecular formula C24H21ClN2O8S and a molecular weight of 532.96 g/mol. Its IUPAC name is methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID98084760
Molecular FormulaC24H21ClN2O8S
Molecular Weight532.96 g/mol
Exact Mass532.07
IUPAC Namemethyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O8S/c1-31-16-8-14(19(33-3)21-20(16)34-11-35-21)15-9-17(28)27(13-6-4-5-12(25)7-13)23-22(15)36-24(30)26(23)10-18(29)32-2/h4-8,15H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyPBLFYYNPVUCEQE-HNNXBMFYSA-N
XLogP3.68
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (CID 98084760) is methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is PBLFYYNPVUCEQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21ClN2O8S/c1-31-16-8-14(19(33-3)21-20(16)34-11-35-21)15-9-17(28)27(13-6-4-5-12(25)7-13)23-22(15)36-24(30)26(23)10-18(29)32-2/h4-8,15H,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 532.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 98084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).