ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate

C15H13N3O2S2 — CID 1153171

IUPACethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c(-c3ccccc3)nsc12
InChIInChI=1S/C15H13N3O2S2/c1-2-20-11(19)8-21-15-14-13(16-9-17-15)12(18-22-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyNQJFGTFATPVDSB-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate

ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate (PubChem CID 1153171) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
PubChem CID1153171
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Nameethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c(-c3ccccc3)nsc12
InChIInChI=1S/C15H13N3O2S2/c1-2-20-11(19)8-21-15-14-13(16-9-17-15)12(18-22-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyNQJFGTFATPVDSB-UHFFFAOYSA-N
XLogP3.41
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate (CID 1153171) is ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate is CCOC(=O)CSc1ncnc2c(-c3ccccc3)nsc12.
What is the InChIKey of ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The InChIKey is NQJFGTFATPVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-2-20-11(19)8-21-15-14-13(16-9-17-15)12(18-22-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate has a molecular weight of 331.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate is sourced from PubChem (CID 1153171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).