2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide

C13H13ClN2O2S — CID 24712639

IUPAC2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)c1csc(COc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-15-13(17)11-8-19-12(16-11)7-18-10-5-3-4-9(14)6-10/h3-6,8H,2,7H2,1H3,(H,15,17)
InChIKeyPAYPUNHQNCWHQM-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.13
Rot. Bonds5

About 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide

2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide (PubChem CID 24712639) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
PubChem CID24712639
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)c1csc(COc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-15-13(17)11-8-19-12(16-11)7-18-10-5-3-4-9(14)6-10/h3-6,8H,2,7H2,1H3,(H,15,17)
InChIKeyPAYPUNHQNCWHQM-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-Chlorophenoxy)methyl]-4-thiazolyl]ethanone
CID 2744804
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
1-{2-[(3,5-Dichlorophenoxy)methyl]-1,3-thiazol-4-yl}ethan-1-one
CID 2744855
2-((4-Chlorophenoxy)methyl)-N-(cyanomethyl)thiazole-4-carboxamide (4b)
CID 127054050
2-((4-Chlorophenoxy)methyl)-N-(2-sulfamoylethyl)thiazole-4-carboxamide (4c)
CID 127054051
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(3-sulfanylpropyl)thiazole-4-carboxamide
CID 493396
1-[[2-[(4-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 25646232
2-[(4-chlorophenoxy)methyl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 25674360
2-[[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]acetamide
CID 56810267
Trid NV2909
CID 156010367
2-[(3,5-Dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide
CID 2743941
[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 97070138

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide (CID 24712639) is 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide is CCNC(=O)c1csc(COc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide?
The InChIKey is PAYPUNHQNCWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-15-13(17)11-8-19-12(16-11)7-18-10-5-3-4-9(14)6-10/h3-6,8H,2,7H2,1H3,(H,15,17).
What are the key properties of 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide?
2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24712639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).