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

C23H21FN2O6S — CID 95167095

IUPACmethyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O6S/c1-30-17-9-4-13(10-18(17)31-2)16-11-19(27)26(15-7-5-14(24)6-8-15)22-21(16)33-23(29)25(22)12-20(28)32-3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyWKOWTOYDTCGHNO-INIZCTEOSA-N
MW472.49 g/mol
LogP3.44
Rot. Bonds6

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

methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 95167095) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID95167095
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Namemethyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O6S/c1-30-17-9-4-13(10-18(17)31-2)16-11-19(27)26(15-7-5-14(24)6-8-15)22-21(16)33-23(29)25(22)12-20(28)32-3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyWKOWTOYDTCGHNO-INIZCTEOSA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (CID 95167095) is methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-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)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is WKOWTOYDTCGHNO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-30-17-9-4-13(10-18(17)31-2)16-11-19(27)26(15-7-5-14(24)6-8-15)22-21(16)33-23(29)25(22)12-20(28)32-3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 472.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 95167095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).