[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate

C12H11N3O5S — CID 155808446

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
SMILESCOc1ccc(-c2csc(NC(=O)CO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N3O5S/c1-19-9-4-2-8(3-5-9)10-7-21-12(13-10)14-11(16)6-20-15(17)18/h2-5,7H,6H2,1H3,(H,13,14,16)
InChIKeyRZRWPPSAJZIIOD-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.97
Rot. Bonds6

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate (PubChem CID 155808446) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
PubChem CID155808446
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
SMILESCOc1ccc(-c2csc(NC(=O)CO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N3O5S/c1-19-9-4-2-8(3-5-9)10-7-21-12(13-10)14-11(16)6-20-15(17)18/h2-5,7H,6H2,1H3,(H,13,14,16)
InChIKeyRZRWPPSAJZIIOD-UHFFFAOYSA-N
XLogP1.97
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
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

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 2715690
2-(5-fluoro-2-nitrophenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8873298
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
3-acetamido-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2090742
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 9100810
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 8002261
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 18227067
2-(4-methoxyphenoxy)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)acetamide
CID 7917274
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 959115
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2H-tetrazol-5-yl)acetamide
CID 110502649

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate (CID 155808446) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate is COc1ccc(-c2csc(NC(=O)CO[N+](=O)[O-])n2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate?
The InChIKey is RZRWPPSAJZIIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-19-9-4-2-8(3-5-9)10-7-21-12(13-10)14-11(16)6-20-15(17)18/h2-5,7H,6H2,1H3,(H,13,14,16).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate has a molecular weight of 309.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate is sourced from PubChem (CID 155808446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).