(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate

C23H17N3O3S — CID 23999443

IUPAC(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
SMILESO=C(OCCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H17N3O3S/c27-22(11-12-29-23(28)15-9-10-16-17(13-15)25-14-24-16)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-10,13-14H,11-12H2,(H,24,25)
InChIKeyCPZDCNLKSZQWKF-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.94
Rot. Bonds4

About (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate

(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate (PubChem CID 23999443) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
PubChem CID23999443
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
SMILESO=C(OCCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H17N3O3S/c27-22(11-12-29-23(28)15-9-10-16-17(13-15)25-14-24-16)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-10,13-14H,11-12H2,(H,24,25)
InChIKeyCPZDCNLKSZQWKF-UHFFFAOYSA-N
XLogP4.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

octyl 3H-benzimidazole-5-carboxylate
CID 149159122
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
phosphonooxymethyl 3H-benzimidazole-5-carboxylate
CID 176653374
[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744555
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23887686

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate?
The IUPAC name of (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate (CID 23999443) is (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate?
The canonical SMILES for (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate is O=C(OCCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2nc[nH]c2c1.
What is the InChIKey of (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate?
The InChIKey is CPZDCNLKSZQWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-22(11-12-29-23(28)15-9-10-16-17(13-15)25-14-24-16)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-10,13-14H,11-12H2,(H,24,25).
What are the key properties of (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate?
(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23999443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).