2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H8Br2N2O3S2 — CID 103953886

IUPAC2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cc(Br)sc2Br)sc1C(=O)O
InChIInChI=1S/C11H8Br2N2O3S2/c1-4-8(11(17)18)20-7(15-4)3-14-10(16)5-2-6(12)19-9(5)13/h2H,3H2,1H3,(H,14,16)(H,17,18)
InChIKeyDRLJHQJWHOGXED-UHFFFAOYSA-N
MW440.14 g/mol
LogP3.67
Rot. Bonds4

About 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103953886) has the molecular formula C11H8Br2N2O3S2 and a molecular weight of 440.14 g/mol. Its IUPAC name is 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID103953886
Molecular FormulaC11H8Br2N2O3S2
Molecular Weight440.14 g/mol
Exact Mass437.83
IUPAC Name2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cc(Br)sc2Br)sc1C(=O)O
InChIInChI=1S/C11H8Br2N2O3S2/c1-4-8(11(17)18)20-7(15-4)3-14-10(16)5-2-6(12)19-9(5)13/h2H,3H2,1H3,(H,14,16)(H,17,18)
InChIKeyDRLJHQJWHOGXED-UHFFFAOYSA-N
XLogP3.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.14
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 103953886) is 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2cc(Br)sc2Br)sc1C(=O)O.
What is the InChIKey of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DRLJHQJWHOGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3S2/c1-4-8(11(17)18)20-7(15-4)3-14-10(16)5-2-6(12)19-9(5)13/h2H,3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 440.14 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).