ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

C22H17FN4O3S2 — CID 1150088

IUPACethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1
InChIInChI=1S/C22H17FN4O3S2/c1-2-30-22(29)14-4-3-5-16(10-14)26-17(28)11-31-21-20-19(24-12-25-21)18(27-32-20)13-6-8-15(23)9-7-13/h3-10,12H,2,11H2,1H3,(H,26,28)
InChIKeyDTVBDSXDGWAEPZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.80
Rot. Bonds7

About ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1150088) has the molecular formula C22H17FN4O3S2 and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1150088
Molecular FormulaC22H17FN4O3S2
Molecular Weight468.54 g/mol
Exact Mass468.07
IUPAC Nameethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1
InChIInChI=1S/C22H17FN4O3S2/c1-2-30-22(29)14-4-3-5-16(10-14)26-17(28)11-31-21-20-19(24-12-25-21)18(27-32-20)13-6-8-15(23)9-7-13/h3-10,12H,2,11H2,1H3,(H,26,28)
InChIKeyDTVBDSXDGWAEPZ-UHFFFAOYSA-N
XLogP4.80
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153118
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 860819
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
CID 1153171
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
CID 3177730
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153128
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1453057
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (CID 1150088) is ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1.
What is the InChIKey of ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is DTVBDSXDGWAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S2/c1-2-30-22(29)14-4-3-5-16(10-14)26-17(28)11-31-21-20-19(24-12-25-21)18(27-32-20)13-6-8-15(23)9-7-13/h3-10,12H,2,11H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 468.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1150088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).