2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid

C20H15BrN4O3S — CID 141483205

IUPAC2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1c(-c2nc(C(=O)O)cs2)nc2ccccc21)Nc1ccccc1Br
InChIInChI=1S/C20H15BrN4O3S/c21-12-5-1-2-6-13(12)22-17(26)9-10-25-16-8-4-3-7-14(16)23-18(25)19-24-15(11-29-19)20(27)28/h1-8,11H,9-10H2,(H,22,26)(H,27,28)
InChIKeyGHCQAMYPIHDYPP-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.65
Rot. Bonds6

About 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 141483205) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID141483205
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC Name2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1c(-c2nc(C(=O)O)cs2)nc2ccccc21)Nc1ccccc1Br
InChIInChI=1S/C20H15BrN4O3S/c21-12-5-1-2-6-13(12)22-17(26)9-10-25-16-8-4-3-7-14(16)23-18(25)19-24-15(11-29-19)20(27)28/h1-8,11H,9-10H2,(H,22,26)(H,27,28)
InChIKeyGHCQAMYPIHDYPP-UHFFFAOYSA-N
XLogP4.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2-ethylphenyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
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N-(2-methyl-3-pyridinyl)-3-(2-oxo-3-piperidin-1-ylquinoxalin-1-yl)propanamide
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N-(2-fluorophenyl)-3-indolo[3,2-b]quinoxalin-6-ylpropanamide
CID 108806337
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 141483205) is 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(CCn1c(-c2nc(C(=O)O)cs2)nc2ccccc21)Nc1ccccc1Br.
What is the InChIKey of 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GHCQAMYPIHDYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c21-12-5-1-2-6-13(12)22-17(26)9-10-25-16-8-4-3-7-14(16)23-18(25)19-24-15(11-29-19)20(27)28/h1-8,11H,9-10H2,(H,22,26)(H,27,28).
What are the key properties of 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-bromoanilino)-3-oxopropyl]benzimidazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 141483205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).