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

C19H23ClN2O3S — CID 42768165

IUPACethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O3S/c1-3-5-8-11-22(18(23)14-9-6-7-10-15(14)20)12-17-21-16(13-26-17)19(24)25-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyMVMPKILPABXCOE-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.81
Rot. Bonds9

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

ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42768165) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42768165
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O3S/c1-3-5-8-11-22(18(23)14-9-6-7-10-15(14)20)12-17-21-16(13-26-17)19(24)25-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyMVMPKILPABXCOE-UHFFFAOYSA-N
XLogP4.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.81
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-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
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-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198257
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate (CID 42768165) is ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MVMPKILPABXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-3-5-8-11-22(18(23)14-9-6-7-10-15(14)20)12-17-21-16(13-26-17)19(24)25-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3.
What are the key properties of ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 394.92 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42768165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).