N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C17H17N3O2S2 — CID 20961895

IUPACN-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-12(2)7-13(6-11)18-15(21)10-23-9-14-8-16(22)20-3-4-24-17(20)19-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyLHKMQAPUVFNEEH-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.24
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 20961895) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID20961895
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C17H17N3O2S2/c1-11-5-12(2)7-13(6-11)18-15(21)10-23-9-14-8-16(22)20-3-4-24-17(20)19-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyLHKMQAPUVFNEEH-UHFFFAOYSA-N
XLogP3.24
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 20961895) is N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is LHKMQAPUVFNEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-5-12(2)7-13(6-11)18-15(21)10-23-9-14-8-16(22)20-3-4-24-17(20)19-14/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 359.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 20961895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).