methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C17H17N3O5S — CID 3729686

IUPACmethyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OC)C(c3ccccc3[N+](=O)[O-])N2C1=O
InChIInChI=1S/C17H17N3O5S/c1-4-12-15(21)19-14(10-7-5-6-8-11(10)20(23)24)13(16(22)25-3)9(2)18-17(19)26-12/h5-8,12,14H,4H2,1-3H3
InChIKeyGCXQDNKTAOBCIV-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3729686) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3729686
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OC)C(c3ccccc3[N+](=O)[O-])N2C1=O
InChIInChI=1S/C17H17N3O5S/c1-4-12-15(21)19-14(10-7-5-6-8-11(10)20(23)24)13(16(22)25-3)9(2)18-17(19)26-12/h5-8,12,14H,4H2,1-3H3
InChIKeyGCXQDNKTAOBCIV-UHFFFAOYSA-N
XLogP2.81
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053362
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5044418
propan-2-yl 2,7-dimethyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2945617
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
methyl 5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4984208
methyl (2R,5S)-5-(2,5-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27304843
2-methoxyethyl 5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325717
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2142545
benzyl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325866
methyl 5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3303042

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3729686) is methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccccc3[N+](=O)[O-])N2C1=O.
What is the InChIKey of methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GCXQDNKTAOBCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-12-15(21)19-14(10-7-5-6-8-11(10)20(23)24)13(16(22)25-3)9(2)18-17(19)26-12/h5-8,12,14H,4H2,1-3H3.
What are the key properties of methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3729686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).