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

C18H14N4O4S — CID 42901072

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1csc2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)n12
InChIInChI=1S/C18H14N4O4S/c1-11-10-27-18-21-14(8-16(24)22(11)18)9-26-17(25)12-2-4-13(5-3-12)20-15(23)6-7-19/h2-5,8,10H,6,9H2,1H3,(H,20,23)
InChIKeyMVRPIKDXQHIESS-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.27
Rot. Bonds5

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 42901072) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID42901072
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1csc2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)n12
InChIInChI=1S/C18H14N4O4S/c1-11-10-27-18-21-14(8-16(24)22(11)18)9-26-17(25)12-2-4-13(5-3-12)20-15(23)6-7-19/h2-5,8,10H,6,9H2,1H3,(H,20,23)
InChIKeyMVRPIKDXQHIESS-UHFFFAOYSA-N
XLogP2.27
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methoxybenzoyl)amino]benzoate
CID 46343471
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate
CID 17424702
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359861
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55373889
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-methoxybenzoyl)amino]benzoate
CID 46343496
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 16569345

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (CID 42901072) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is Cc1csc2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is MVRPIKDXQHIESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-11-10-27-18-21-14(8-16(24)22(11)18)9-26-17(25)12-2-4-13(5-3-12)20-15(23)6-7-19/h2-5,8,10H,6,9H2,1H3,(H,20,23).
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 382.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 42901072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).