(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C27H18N4O3S — CID 23915831

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C27H18N4O3S/c32-25(31-21-7-1-3-9-23(21)35-24-10-4-2-8-22(24)31)16-34-27(33)17-11-12-19-20(14-17)30-26(29-19)18-6-5-13-28-15-18/h1-15H,16H2,(H,29,30)
InChIKeyFMLIVAWLQARHOQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.61
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23915831) has the molecular formula C27H18N4O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23915831
Molecular FormulaC27H18N4O3S
Molecular Weight478.53 g/mol
Exact Mass478.11
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C27H18N4O3S/c32-25(31-21-7-1-3-9-23(21)35-24-10-4-2-8-22(24)31)16-34-27(33)17-11-12-19-20(14-17)30-26(29-19)18-6-5-13-28-15-18/h1-15H,16H2,(H,29,30)
InChIKeyFMLIVAWLQARHOQ-UHFFFAOYSA-N
XLogP5.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23943754
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831376
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23744910
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23859782
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23802740
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25039782
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 134346186
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831861

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23915831) is (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc(-c3cccnc3)[nH]c2c1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is FMLIVAWLQARHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3S/c32-25(31-21-7-1-3-9-23(21)35-24-10-4-2-8-22(24)31)16-34-27(33)17-11-12-19-20(14-17)30-26(29-19)18-6-5-13-28-15-18/h1-15H,16H2,(H,29,30).
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23915831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).