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

C21H16ClFN2O4S — CID 95167104

IUPACmethyl 2-[(7R)-7-(4-chlorophenyl)-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(Cl)cc1)CC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O4S/c1-29-18(27)11-24-20-19(30-21(24)28)16(12-2-4-13(22)5-3-12)10-17(26)25(20)15-8-6-14(23)7-9-15/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyHKPCSXNGSMTJAN-MRXNPFEDSA-N
MW446.89 g/mol
LogP4.08
Rot. Bonds4

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

methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 95167104) has the molecular formula C21H16ClFN2O4S and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID95167104
Molecular FormulaC21H16ClFN2O4S
Molecular Weight446.89 g/mol
Exact Mass446.05
IUPAC Namemethyl 2-[(7R)-7-(4-chlorophenyl)-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(Cl)cc1)CC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O4S/c1-29-18(27)11-24-20-19(30-21(24)28)16(12-2-4-13(22)5-3-12)10-17(26)25(20)15-8-6-14(23)7-9-15/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyHKPCSXNGSMTJAN-MRXNPFEDSA-N
XLogP4.08
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7R)-7-(4-chlorophenyl)-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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Related Compounds

methyl 2-[(7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
CID 95167096
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
methyl 2-[4,7-bis(4-methoxyphenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
CID 46949759
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
methyl 2-[(7S)-4,7-bis(3-methoxyphenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate
CID 95167163
7-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
CID 46949769
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
7-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
CID 46949831
4-(4-fluorophenyl)-7-(3-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
CID 46949798
2-[(8S)-8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 16635484
2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43847922
2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16636384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7R)-7-(4-chlorophenyl)-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-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate (CID 95167104) is methyl 2-[(7R)-7-(4-chlorophenyl)-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-[(7R)-7-(4-chlorophenyl)-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-[(7R)-7-(4-chlorophenyl)-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(Cl)cc1)CC(=O)N2c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is HKPCSXNGSMTJAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16ClFN2O4S/c1-29-18(27)11-24-20-19(30-21(24)28)16(12-2-4-13(22)5-3-12)10-17(26)25(20)15-8-6-14(23)7-9-15/h2-9,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate?
methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 446.89 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2,5-dioxo-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 95167104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).