N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide

C14H12BrF3N2O2S — CID 78852271

IUPACN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C14H12BrF3N2O2S/c15-10-3-1-2-9(6-10)11-7-23-13(19-11)20-12(21)4-5-22-8-14(16,17)18/h1-3,6-7H,4-5,8H2,(H,19,20,21)
InChIKeyLMLPAIZJJGLLRS-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.48
Rot. Bonds6

About N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 78852271) has the molecular formula C14H12BrF3N2O2S and a molecular weight of 409.23 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID78852271
Molecular FormulaC14H12BrF3N2O2S
Molecular Weight409.23 g/mol
Exact Mass407.98
IUPAC NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C14H12BrF3N2O2S/c15-10-3-1-2-9(6-10)11-7-23-13(19-11)20-12(21)4-5-22-8-14(16,17)18/h1-3,6-7H,4-5,8H2,(H,19,20,21)
InChIKeyLMLPAIZJJGLLRS-UHFFFAOYSA-N
XLogP4.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 112760877
2-(2-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196895
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119676953
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775296
N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86980649
[1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 155026659
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2,5-dichlorophenoxy)acetamide
CID 19196652

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 78852271) is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is LMLPAIZJJGLLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2S/c15-10-3-1-2-9(6-10)11-7-23-13(19-11)20-12(21)4-5-22-8-14(16,17)18/h1-3,6-7H,4-5,8H2,(H,19,20,21).
What are the key properties of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 409.23 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 78852271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).