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

C16H13N3O5S — CID 47004267

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5S/c1-9-3-4-11(5-13(9)19(22)23)15(21)24-7-12-6-14(20)18-10(2)8-25-16(18)17-12/h3-6,8H,7H2,1-2H3
InChIKeyGNLYZTJWYMEFKH-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.64
Rot. Bonds4

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate (PubChem CID 47004267) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
PubChem CID47004267
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5S/c1-9-3-4-11(5-13(9)19(22)23)15(21)24-7-12-6-14(20)18-10(2)8-25-16(18)17-12/h3-6,8H,7H2,1-2H3
InChIKeyGNLYZTJWYMEFKH-UHFFFAOYSA-N
XLogP2.64
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-dimethylbenzoate
CID 7382179
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355820
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
(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-[(2-cyanoacetyl)amino]benzoate
CID 42901072
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356270
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42986506
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate (CID 47004267) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate?
The InChIKey is GNLYZTJWYMEFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-9-3-4-11(5-13(9)19(22)23)15(21)24-7-12-6-14(20)18-10(2)8-25-16(18)17-12/h3-6,8H,7H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate has a molecular weight of 359.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 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-methyl-3-nitrobenzoate is sourced from PubChem (CID 47004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).