methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H18ClN3O5S — CID 42766718

IUPACmethyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)(C)C)n1
InChIInChI=1S/C17H18ClN3O5S/c1-17(2,3)20(8-14-19-12(9-27-14)16(23)26-4)15(22)10-5-6-11(18)13(7-10)21(24)25/h5-7,9H,8H2,1-4H3
InChIKeyNLEUQKGVLLCLTL-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.93
Rot. Bonds5

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

methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766718) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766718
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Namemethyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)(C)C)n1
InChIInChI=1S/C17H18ClN3O5S/c1-17(2,3)20(8-14-19-12(9-27-14)16(23)26-4)15(22)10-5-6-11(18)13(7-10)21(24)25/h5-7,9H,8H2,1-4H3
InChIKeyNLEUQKGVLLCLTL-UHFFFAOYSA-N
XLogP3.93
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.93
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

methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
methyl 2-[[cyclopropyl-(3,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197642
methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766899
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839
2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3959473
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766718) is methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NLEUQKGVLLCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-17(2,3)20(8-14-19-12(9-27-14)16(23)26-4)15(22)10-5-6-11(18)13(7-10)21(24)25/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).