methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate

C11H9N3O4S2 — CID 114404763

IUPACmethyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)cs2)n1
InChIInChI=1S/C11H9N3O4S2/c1-6-5-19-11(12-6)20-9-8(14(16)17)4-3-7(13-9)10(15)18-2/h3-5H,1-2H3
InChIKeyUFADCUJIJZJFSS-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.69
Rot. Bonds4

About methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate

methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate (PubChem CID 114404763) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
PubChem CID114404763
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Namemethyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)cs2)n1
InChIInChI=1S/C11H9N3O4S2/c1-6-5-19-11(12-6)20-9-8(14(16)17)4-3-7(13-9)10(15)18-2/h3-5H,1-2H3
InChIKeyUFADCUJIJZJFSS-UHFFFAOYSA-N
XLogP2.69
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.69
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

methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
CID 114403865
methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383656
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 113221502
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
4-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 81132262
methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
CID 56543003
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240
6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095379
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate (CID 114404763) is methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)cs2)n1.
What is the InChIKey of methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate?
The InChIKey is UFADCUJIJZJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c1-6-5-19-11(12-6)20-9-8(14(16)17)4-3-7(13-9)10(15)18-2/h3-5H,1-2H3.
What are the key properties of methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate?
methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).