(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate

C17H14ClN3O4S — CID 7899222

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESCc1csc2nc(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)n12
InChIInChI=1S/C17H14ClN3O4S/c1-10-9-26-17-20-13(6-14(22)21(10)17)8-25-15(23)7-19-16(24)11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,19,24)
InChIKeyKBWDFFRGHOZWCS-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.19
Rot. Bonds5

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 7899222) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID7899222
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESCc1csc2nc(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)n12
InChIInChI=1S/C17H14ClN3O4S/c1-10-9-26-17-20-13(6-14(22)21(10)17)8-25-15(23)7-19-16(24)11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,19,24)
InChIKeyKBWDFFRGHOZWCS-UHFFFAOYSA-N
XLogP2.19
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate (CID 7899222) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate is Cc1csc2nc(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is KBWDFFRGHOZWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-10-9-26-17-20-13(6-14(22)21(10)17)8-25-15(23)7-19-16(24)11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,19,24).
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 391.84 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 7899222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).