1-(10H-phenothiazin-2-yl)ethyl benzoate

C21H17NO2S — CID 162648590

IUPAC1-(10H-phenothiazin-2-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H17NO2S/c1-14(24-21(23)15-7-3-2-4-8-15)16-11-12-20-18(13-16)22-17-9-5-6-10-19(17)25-20/h2-14,22H,1H3
InChIKeyJQWVYULFZZQSIK-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.81
Rot. Bonds3

About 1-(10H-phenothiazin-2-yl)ethyl benzoate

1-(10H-phenothiazin-2-yl)ethyl benzoate (PubChem CID 162648590) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(10H-phenothiazin-2-yl)ethyl benzoate.

Molecular Properties

Compound Name1-(10H-phenothiazin-2-yl)ethyl benzoate
PubChem CID162648590
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name1-(10H-phenothiazin-2-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H17NO2S/c1-14(24-21(23)15-7-3-2-4-8-15)16-11-12-20-18(13-16)22-17-9-5-6-10-19(17)25-20/h2-14,22H,1H3
InChIKeyJQWVYULFZZQSIK-UHFFFAOYSA-N
XLogP5.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
methyl 2-chloro-4-[1-(10H-phenothiazin-2-yl)ethyl]benzoate
CID 141531548
tert-butyl 3-[1-(10H-phenothiazin-2-yl)ethyl]benzoate
CID 141531549
ethyl 3-fluoro-5-[1-(10H-phenothiazin-2-yl)ethyl]benzoate
CID 148099675
methyl 2-[(10H-phenothiazin-10-ylcarbonyl)amino]benzoate
CID 1045457
(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 18080517
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16276590
Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4219195
Ethyl 3-[(2-ethyl-3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]benzoate
CID 16020788
5-[(Phenothiazine-10-carbonyl)-amino]-isophthalic acid dimethyl ester
CID 1078940
Methyl 10-[3-(dimethylamino)propyl]phenothiazine-2-carboxylate
CID 44286368
[2-[2-(Phenylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2801933

Frequently Asked Questions

What is the IUPAC name of 1-(10H-phenothiazin-2-yl)ethyl benzoate?
The IUPAC name of 1-(10H-phenothiazin-2-yl)ethyl benzoate (CID 162648590) is 1-(10H-phenothiazin-2-yl)ethyl benzoate.
What is the SMILES notation for 1-(10H-phenothiazin-2-yl)ethyl benzoate?
The canonical SMILES for 1-(10H-phenothiazin-2-yl)ethyl benzoate is CC(OC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 1-(10H-phenothiazin-2-yl)ethyl benzoate?
The InChIKey is JQWVYULFZZQSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-14(24-21(23)15-7-3-2-4-8-15)16-11-12-20-18(13-16)22-17-9-5-6-10-19(17)25-20/h2-14,22H,1H3.
What are the key properties of 1-(10H-phenothiazin-2-yl)ethyl benzoate?
1-(10H-phenothiazin-2-yl)ethyl benzoate has a molecular weight of 347.44 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10H-phenothiazin-2-yl)ethyl benzoate is sourced from PubChem (CID 162648590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).