ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate

C15H15N3O6S — CID 23969085

IUPACethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C15H15N3O6S/c1-3-23-14(20)13-9(2)16-15(25-13)17-12(19)8-24-11-7-5-4-6-10(11)18(21)22/h4-7H,3,8H2,1-2H3,(H,16,17,19)
InChIKeyPALBXXWXLUWIDN-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.55
Rot. Bonds7

About ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 23969085) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID23969085
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Nameethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C15H15N3O6S/c1-3-23-14(20)13-9(2)16-15(25-13)17-12(19)8-24-11-7-5-4-6-10(11)18(21)22/h4-7H,3,8H2,1-2H3,(H,16,17,19)
InChIKeyPALBXXWXLUWIDN-UHFFFAOYSA-N
XLogP2.55
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
methyl 4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146505
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 19210100
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7916665
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858
ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 2918411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate (CID 23969085) is ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PALBXXWXLUWIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-3-23-14(20)13-9(2)16-15(25-13)17-12(19)8-24-11-7-5-4-6-10(11)18(21)22/h4-7H,3,8H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23969085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).