ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate

C19H23BrN2O3S — CID 3300483

IUPACethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-5-6-11-22(18(23)14-7-9-15(20)10-8-14)12-17-21-16(13-26-17)19(24)25-4-2/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyRCSVVRZMLFEOCZ-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.91
Rot. Bonds9

About ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3300483) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3300483
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Nameethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-5-6-11-22(18(23)14-7-9-15(20)10-8-14)12-17-21-16(13-26-17)19(24)25-4-2/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyRCSVVRZMLFEOCZ-UHFFFAOYSA-N
XLogP4.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
ethyl 2-[[(3,4-dichlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4576164
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate (CID 3300483) is ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RCSVVRZMLFEOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-3-5-6-11-22(18(23)14-7-9-15(20)10-8-14)12-17-21-16(13-26-17)19(24)25-4-2/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 439.38 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3300483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).