2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide

C18H17BrN2O3S2 — CID 55884855

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
SMILESCOc1cccc(OCCNC(=O)Cc2csc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C18H17BrN2O3S2/c1-23-14-3-2-4-15(9-14)24-6-5-20-17(22)8-13-11-26-18(21-13)16-7-12(19)10-25-16/h2-4,7,9-11H,5-6,8H2,1H3,(H,20,22)
InChIKeySHCXJLCAIBODGP-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.38
Rot. Bonds8

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide (PubChem CID 55884855) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
PubChem CID55884855
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
SMILESCOc1cccc(OCCNC(=O)Cc2csc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C18H17BrN2O3S2/c1-23-14-3-2-4-15(9-14)24-6-5-20-17(22)8-13-11-26-18(21-13)16-7-12(19)10-25-16/h2-4,7,9-11H,5-6,8H2,1H3,(H,20,22)
InChIKeySHCXJLCAIBODGP-UHFFFAOYSA-N
XLogP4.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.38
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-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methoxyphenyl)acetamide
CID 46399940
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55884605
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
propan-2-yl 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 56546933
2-[2-[2-(3-methoxyphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155763
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110450950
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 30859184
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
CID 55886169
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-(3-bromo-2-fluorophenyl)-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 146022701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide (CID 55884855) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide is COc1cccc(OCCNC(=O)Cc2csc(-c3cc(Br)cs3)n2)c1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
The InChIKey is SHCXJLCAIBODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-23-14-3-2-4-15(9-14)24-6-5-20-17(22)8-13-11-26-18(21-13)16-7-12(19)10-25-16/h2-4,7,9-11H,5-6,8H2,1H3,(H,20,22).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide has a molecular weight of 453.38 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 55884855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).