[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C26H19BrN4O3S — CID 23831506

IUPAC[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Br)cc5)cs4)cc3[nH]2)cc1
InChIInChI=1S/C26H19BrN4O3S/c1-15-2-4-17(5-3-15)24-28-20-11-8-18(12-21(20)29-24)25(33)34-13-23(32)31-26-30-22(14-35-26)16-6-9-19(27)10-7-16/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyGEYPTSOMHZUOTQ-UHFFFAOYSA-N
MW547.43 g/mol
LogP6.22
Rot. Bonds6

About [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23831506) has the molecular formula C26H19BrN4O3S and a molecular weight of 547.43 g/mol. Its IUPAC name is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23831506
Molecular FormulaC26H19BrN4O3S
Molecular Weight547.43 g/mol
Exact Mass546.04
IUPAC Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Br)cc5)cs4)cc3[nH]2)cc1
InChIInChI=1S/C26H19BrN4O3S/c1-15-2-4-17(5-3-15)24-28-20-11-8-18(12-21(20)29-24)25(33)34-13-23(32)31-26-30-22(14-35-26)16-6-9-19(27)10-7-16/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyGEYPTSOMHZUOTQ-UHFFFAOYSA-N
XLogP6.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943642
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831481
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802715
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258
[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23859857
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23969698
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46645877

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23831506) is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Br)cc5)cs4)cc3[nH]2)cc1.
What is the InChIKey of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is GEYPTSOMHZUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O3S/c1-15-2-4-17(5-3-15)24-28-20-11-8-18(12-21(20)29-24)25(33)34-13-23(32)31-26-30-22(14-35-26)16-6-9-19(27)10-7-16/h2-12,14H,13H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).