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

C11H8Br2N2O3S2 — CID 107949317

IUPAC2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cc(Br)sc1Br)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H8Br2N2O3S2/c1-4(10-15-6(3-19-10)11(17)18)14-9(16)5-2-7(12)20-8(5)13/h2-4H,1H3,(H,14,16)(H,17,18)
InChIKeyFXTLORLDJOSMSN-UHFFFAOYSA-N
MW440.14 g/mol
LogP3.92
Rot. Bonds4

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

2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 107949317) has the molecular formula C11H8Br2N2O3S2 and a molecular weight of 440.14 g/mol. Its IUPAC name is 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID107949317
Molecular FormulaC11H8Br2N2O3S2
Molecular Weight440.14 g/mol
Exact Mass437.83
IUPAC Name2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cc(Br)sc1Br)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H8Br2N2O3S2/c1-4(10-15-6(3-19-10)11(17)18)14-9(16)5-2-7(12)20-8(5)13/h2-4H,1H3,(H,14,16)(H,17,18)
InChIKeyFXTLORLDJOSMSN-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 107949317) is 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1cc(Br)sc1Br)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FXTLORLDJOSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3S2/c1-4(10-15-6(3-19-10)11(17)18)14-9(16)5-2-7(12)20-8(5)13/h2-4H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 440.14 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).