(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate

C29H21N3O3S — CID 23803140

IUPAC(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H21N3O3S/c1-18(28(33)32-23-14-6-8-16-25(23)36-26-17-9-7-15-24(26)32)35-29(34)20-11-3-2-10-19(20)27-30-21-12-4-5-13-22(21)31-27/h2-18H,1H3,(H,30,31)
InChIKeyFLFQSPMECIGDMC-UHFFFAOYSA-N
MW491.57 g/mol
LogP6.60
Rot. Bonds4

About (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate

(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23803140) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23803140
Molecular FormulaC29H21N3O3S
Molecular Weight491.57 g/mol
Exact Mass491.13
IUPAC Name(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H21N3O3S/c1-18(28(33)32-23-14-6-8-16-25(23)36-26-17-9-7-15-24(26)32)35-29(34)20-11-3-2-10-19(20)27-30-21-12-4-5-13-22(21)31-27/h2-18H,1H3,(H,30,31)
InChIKeyFLFQSPMECIGDMC-UHFFFAOYSA-N
XLogP6.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenothiazin-10-ylpropan-2-yl) quinoxaline-5-carboxylate
CID 23803142
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate
CID 168554029
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860093
2-(1H-benzimidazol-2-yl)benzamide
CID 23510026
2-(1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)benzamide
CID 19166734
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23744910
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23888074
2-(1H-benzimidazol-2-yl)benzoate;copper(1+)
CID 174857588

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate (CID 23803140) is (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate is CC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is FLFQSPMECIGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S/c1-18(28(33)32-23-14-6-8-16-25(23)36-26-17-9-7-15-24(26)32)35-29(34)20-11-3-2-10-19(20)27-30-21-12-4-5-13-22(21)31-27/h2-18H,1H3,(H,30,31).
What are the key properties of (1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate?
(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 491.57 g/mol, XLogP of 6.60, 4 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-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23803140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).