2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide

C17H16N4O2S2 — CID 43812728

IUPAC2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)nsc12
InChIInChI=1S/C17H16N4O2S2/c1-3-8-18-13(22)9-24-17-16-15(19-10-20-17)14(21-25-16)11-4-6-12(23-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,22)
InChIKeyPBWOPDXHPKKLFN-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.16
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 43812728) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID43812728
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)nsc12
InChIInChI=1S/C17H16N4O2S2/c1-3-8-18-13(22)9-24-17-16-15(19-10-20-17)14(21-25-16)11-4-6-12(23-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,22)
InChIKeyPBWOPDXHPKKLFN-UHFFFAOYSA-N
XLogP3.16
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide (CID 43812728) is 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)nsc12.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is PBWOPDXHPKKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-3-8-18-13(22)9-24-17-16-15(19-10-20-17)14(21-25-16)11-4-6-12(23-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,22).
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 372.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 43812728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).