(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C17H13N3O4S — CID 30177342

IUPAC(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccn2)sc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c1-11-15(25-16(19-11)13-7-4-5-9-18-13)17(21)24-10-12-6-2-3-8-14(12)20(22)23/h2-9H,10H2,1H3
InChIKeyMXMNPUYEEAPUJE-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.78
Rot. Bonds5

About (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 30177342) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID30177342
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccn2)sc1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c1-11-15(25-16(19-11)13-7-4-5-9-18-13)17(21)24-10-12-6-2-3-8-14(12)20(22)23/h2-9H,10H2,1H3
InChIKeyMXMNPUYEEAPUJE-UHFFFAOYSA-N
XLogP3.78
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.78
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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Related Compounds

4-methyl-N-[(2-nitrophenyl)methyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55798848
(2-phenyl-1,3-oxazol-4-yl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16602374
[2-(N-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137078
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 25313151
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137814
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55406141
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137209
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137515

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 30177342) is (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccn2)sc1C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is MXMNPUYEEAPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-11-15(25-16(19-11)13-7-4-5-9-18-13)17(21)24-10-12-6-2-3-8-14(12)20(22)23/h2-9H,10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
(2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30177342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).