(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate

C13H13N3O4S — CID 99833418

IUPAC(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1cnc(COC(=O)c2csnc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-7-4-14-11(8(2)12(7)16(18)19)5-20-13(17)10-6-21-15-9(10)3/h4,6H,5H2,1-3H3
InChIKeyJVLYYNIUYCSJNU-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.73
Rot. Bonds4

About (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate

(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 99833418) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate
PubChem CID99833418
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1cnc(COC(=O)c2csnc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4S/c1-7-4-14-11(8(2)12(7)16(18)19)5-20-13(17)10-6-21-15-9(10)3/h4,6H,5H2,1-3H3
InChIKeyJVLYYNIUYCSJNU-UHFFFAOYSA-N
XLogP2.73
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate (CID 99833418) is (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate is Cc1cnc(COC(=O)c2csnc2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is JVLYYNIUYCSJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-4-14-11(8(2)12(7)16(18)19)5-20-13(17)10-6-21-15-9(10)3/h4,6H,5H2,1-3H3.
What are the key properties of (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate?
(3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-nitro-2-pyridinyl)methyl 3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 99833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).