N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

C17H15BrN2OS3 — CID 41126599

IUPACN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1
InChIInChI=1S/C17H15BrN2OS3/c1-2-22-12-5-3-11(4-6-12)9-16(21)20-17-19-13(10-23-17)14-7-8-15(18)24-14/h3-8,10H,2,9H2,1H3,(H,19,20,21)
InChIKeyDBSCEOYPISXXJR-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.93
Rot. Bonds6

About N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 41126599) has the molecular formula C17H15BrN2OS3 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID41126599
Molecular FormulaC17H15BrN2OS3
Molecular Weight439.43 g/mol
Exact Mass437.95
IUPAC NameN-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1
InChIInChI=1S/C17H15BrN2OS3/c1-2-22-12-5-3-11(4-6-12)9-16(21)20-17-19-13(10-23-17)14-7-8-15(18)24-14/h3-8,10H,2,9H2,1H3,(H,19,20,21)
InChIKeyDBSCEOYPISXXJR-UHFFFAOYSA-N
XLogP5.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (CID 41126599) is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1.
What is the InChIKey of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is DBSCEOYPISXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS3/c1-2-22-12-5-3-11(4-6-12)9-16(21)20-17-19-13(10-23-17)14-7-8-15(18)24-14/h3-8,10H,2,9H2,1H3,(H,19,20,21).
What are the key properties of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 439.43 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 41126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).