methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C18H21N3O6S — CID 3547839

IUPACmethyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6S/c1-3-27-10-4-9-20(11-16-19-15(12-28-16)18(23)26-2)17(22)13-5-7-14(8-6-13)21(24)25/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyVWDXOJPPHHCOJR-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.91
Rot. Bonds10

About methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3547839) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3547839
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6S/c1-3-27-10-4-9-20(11-16-19-15(12-28-16)18(23)26-2)17(22)13-5-7-14(8-6-13)21(24)25/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyVWDXOJPPHHCOJR-UHFFFAOYSA-N
XLogP2.91
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3645749
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5210625
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3528594
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3547839) is methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VWDXOJPPHHCOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-3-27-10-4-9-20(11-16-19-15(12-28-16)18(23)26-2)17(22)13-5-7-14(8-6-13)21(24)25/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3547839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).