(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C31H25N3O3S — CID 23744910

IUPAC(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H25N3O3S/c1-3-26(30(35)34-24-8-4-6-10-27(24)38-28-11-7-5-9-25(28)34)37-31(36)21-16-17-22-23(18-21)33-29(32-22)20-14-12-19(2)13-15-20/h4-18,26H,3H2,1-2H3,(H,32,33)
InChIKeyOQBNBAUKDUHTAQ-UHFFFAOYSA-N
MW519.63 g/mol
LogP7.30
Rot. Bonds5

About (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23744910) has the molecular formula C31H25N3O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23744910
Molecular FormulaC31H25N3O3S
Molecular Weight519.63 g/mol
Exact Mass519.16
IUPAC Name(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H25N3O3S/c1-3-26(30(35)34-24-8-4-6-10-27(24)38-28-11-7-5-9-25(28)34)37-31(36)21-16-17-22-23(18-21)33-29(32-22)20-14-12-19(2)13-15-20/h4-18,26H,3H2,1-2H3,(H,32,33)
InChIKeyOQBNBAUKDUHTAQ-UHFFFAOYSA-N
XLogP7.30
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23774111
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888110
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972297
(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
CID 23803140

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23744910) is (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is OQBNBAUKDUHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3S/c1-3-26(30(35)34-24-8-4-6-10-27(24)38-28-11-7-5-9-25(28)34)37-31(36)21-16-17-22-23(18-21)33-29(32-22)20-14-12-19(2)13-15-20/h4-18,26H,3H2,1-2H3,(H,32,33).
What are the key properties of (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23744910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).