ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

C17H19Cl2N3O3S — CID 1198257

IUPACethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N3O3S/c1-3-8-22(9-14-20-13(10-26-14)16(23)25-4-2)17(24)21-12-7-5-6-11(18)15(12)19/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,24)
InChIKeyFYMMSYKTPFPAEE-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.07
Rot. Bonds7

About ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198257) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198257
Molecular FormulaC17H19Cl2N3O3S
Molecular Weight416.33 g/mol
Exact Mass415.05
IUPAC Nameethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N3O3S/c1-3-8-22(9-14-20-13(10-26-14)16(23)25-4-2)17(24)21-12-7-5-6-11(18)15(12)19/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,24)
InChIKeyFYMMSYKTPFPAEE-UHFFFAOYSA-N
XLogP5.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2-methylphenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198268
methyl 2-[[naphthalen-1-ylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196447
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626
ethyl 2-[[(3,4-difluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4584309
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664
2-[[(2,4-dichlorophenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5192628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (CID 1198257) is ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is CCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FYMMSYKTPFPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c1-3-8-22(9-14-20-13(10-26-14)16(23)25-4-2)17(24)21-12-7-5-6-11(18)15(12)19/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 416.33 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).