N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide

C16H12BrN3O2S2 — CID 51122885

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)Cc1ccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C16H12BrN3O2S2/c17-10-6-13(23-7-10)16-20-12(8-24-16)15(22)19-11-3-1-9(2-4-11)5-14(18)21/h1-4,6-8H,5H2,(H2,18,21)(H,19,22)
InChIKeyMQFVGYNSOMIXNN-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.91
Rot. Bonds5

About N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide

N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 51122885) has the molecular formula C16H12BrN3O2S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID51122885
Molecular FormulaC16H12BrN3O2S2
Molecular Weight422.33 g/mol
Exact Mass420.96
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)Cc1ccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C16H12BrN3O2S2/c17-10-6-13(23-7-10)16-20-12(8-24-16)15(22)19-11-3-1-9(2-4-11)5-14(18)21/h1-4,6-8H,5H2,(H2,18,21)(H,19,22)
InChIKeyMQFVGYNSOMIXNN-UHFFFAOYSA-N
XLogP3.91
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide (CID 51122885) is N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide is NC(=O)Cc1ccc(NC(=O)c2csc(-c3cc(Br)cs3)n2)cc1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MQFVGYNSOMIXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S2/c17-10-6-13(23-7-10)16-20-12(8-24-16)15(22)19-11-3-1-9(2-4-11)5-14(18)21/h1-4,6-8H,5H2,(H2,18,21)(H,19,22).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 422.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51122885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).