N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide

C14H13BrF2N2O2S — CID 102562327

IUPACN-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCCOC(C)c1nc(C(=O)Nc2cc(Br)c(F)cc2F)cs1
InChIInChI=1S/C14H13BrF2N2O2S/c1-3-21-7(2)14-19-12(6-22-14)13(20)18-11-4-8(15)9(16)5-10(11)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyBQBQMVBGORQDFE-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.53
Rot. Bonds5

About N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide

N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 102562327) has the molecular formula C14H13BrF2N2O2S and a molecular weight of 391.24 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID102562327
Molecular FormulaC14H13BrF2N2O2S
Molecular Weight391.24 g/mol
Exact Mass389.98
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCCOC(C)c1nc(C(=O)Nc2cc(Br)c(F)cc2F)cs1
InChIInChI=1S/C14H13BrF2N2O2S/c1-3-21-7(2)14-19-12(6-22-14)13(20)18-11-4-8(15)9(16)5-10(11)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyBQBQMVBGORQDFE-UHFFFAOYSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide (CID 102562327) is N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide is CCOC(C)c1nc(C(=O)Nc2cc(Br)c(F)cc2F)cs1.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BQBQMVBGORQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2S/c1-3-21-7(2)14-19-12(6-22-14)13(20)18-11-4-8(15)9(16)5-10(11)17/h4-7H,3H2,1-2H3,(H,18,20).
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 391.24 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 102562327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).