2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide

C18H17BrN2O3S2 — CID 55949014

IUPAC2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C18H17BrN2O3S2/c1-11-3-4-13(15(7-11)24-6-5-23-2)20-17(22)14-10-26-18(21-14)16-8-12(19)9-25-16/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyBZHVCYNQPJRONN-UHFFFAOYSA-N
MW453.38 g/mol
LogP5.22
Rot. Bonds7

About 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 55949014) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
PubChem CID55949014
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C18H17BrN2O3S2/c1-11-3-4-13(15(7-11)24-6-5-23-2)20-17(22)14-10-26-18(21-14)16-8-12(19)9-25-16/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyBZHVCYNQPJRONN-UHFFFAOYSA-N
XLogP5.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 119726889
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 60934173
5-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685047
2-(4-bromothiophen-2-yl)-N-(3,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 52714960
N-[2-(2-methoxyethoxy)-4-methylphenyl]thiophene-2-carboxamide
CID 47311026
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 51122885
N-(2-bromo-4-methylphenyl)-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 47425875
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55890708
ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 47336082
N-(2-chloro-4-methylphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 26721200
2-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]propanamide
CID 107904095
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide (CID 55949014) is 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide is COCCOc1cc(C)ccc1NC(=O)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BZHVCYNQPJRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-11-3-4-13(15(7-11)24-6-5-23-2)20-17(22)14-10-26-18(21-14)16-8-12(19)9-25-16/h3-4,7-10H,5-6H2,1-2H3,(H,20,22).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55949014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).