2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide

C12H14ClN3O2S — CID 90508361

IUPAC2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
SMILESCc1cc(=O)n2c(CCNC(=O)C(C)Cl)csc2n1
InChIInChI=1S/C12H14ClN3O2S/c1-7-5-10(17)16-9(6-19-12(16)15-7)3-4-14-11(18)8(2)13/h5-6,8H,3-4H2,1-2H3,(H,14,18)
InChIKeyZBNOSFVWMFGWAI-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.35
Rot. Bonds4

About 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide

2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide (PubChem CID 90508361) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
PubChem CID90508361
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
SMILESCc1cc(=O)n2c(CCNC(=O)C(C)Cl)csc2n1
InChIInChI=1S/C12H14ClN3O2S/c1-7-5-10(17)16-9(6-19-12(16)15-7)3-4-14-11(18)8(2)13/h5-6,8H,3-4H2,1-2H3,(H,14,18)
InChIKeyZBNOSFVWMFGWAI-UHFFFAOYSA-N
XLogP1.35
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide (CID 90508361) is 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide is Cc1cc(=O)n2c(CCNC(=O)C(C)Cl)csc2n1.
What is the InChIKey of 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The InChIKey is ZBNOSFVWMFGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-7-5-10(17)16-9(6-19-12(16)15-7)3-4-14-11(18)8(2)13/h5-6,8H,3-4H2,1-2H3,(H,14,18).
What are the key properties of 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide has a molecular weight of 299.78 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 90508361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).