2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C13H13N3O4S — CID 167361920

IUPAC2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cccc(C)c1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-3-20-9-6-4-5-8(2)11(9)12(17)15-13-14-7-10(21-13)16(18)19/h4-7H,3H2,1-2H3,(H,14,15,17)
InChIKeyCYJAFSGMOOQFNX-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.01
Rot. Bonds5

About 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361920) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID167361920
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cccc(C)c1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-3-20-9-6-4-5-8(2)11(9)12(17)15-13-14-7-10(21-13)16(18)19/h4-7H,3H2,1-2H3,(H,14,15,17)
InChIKeyCYJAFSGMOOQFNX-UHFFFAOYSA-N
XLogP3.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
CID 175919799
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
N-(5-amino-1,3-thiazol-2-yl)-2-ethoxy-6-(ethylamino)benzamide
CID 166871761
tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
CID 139239847
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361920) is 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is CCOc1cccc(C)c1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is CYJAFSGMOOQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-3-20-9-6-4-5-8(2)11(9)12(17)15-13-14-7-10(21-13)16(18)19/h4-7H,3H2,1-2H3,(H,14,15,17).
What are the key properties of 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 307.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).