(4-tert-butylphenyl) phenothiazine-10-carboxylate

C23H21NO2S — CID 24905656

IUPAC(4-tert-butylphenyl) phenothiazine-10-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H21NO2S/c1-23(2,3)16-12-14-17(15-13-16)26-22(25)24-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24/h4-15H,1-3H3
InChIKeyQYKCLXQUPNBPAK-UHFFFAOYSA-N
MW375.49 g/mol
LogP6.79
Rot. Bonds1

About (4-tert-butylphenyl) phenothiazine-10-carboxylate

(4-tert-butylphenyl) phenothiazine-10-carboxylate (PubChem CID 24905656) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4-tert-butylphenyl) phenothiazine-10-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) phenothiazine-10-carboxylate
PubChem CID24905656
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name(4-tert-butylphenyl) phenothiazine-10-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H21NO2S/c1-23(2,3)16-12-14-17(15-13-16)26-22(25)24-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24/h4-15H,1-3H3
InChIKeyQYKCLXQUPNBPAK-UHFFFAOYSA-N
XLogP6.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl 10H-phenothiazine-10-carboxylate
CID 3773589
2-methoxyphenyl 10H-phenothiazine-10-carboxylate
CID 24905595
naphthalen-1-yl 10H-phenothiazine-10-carboxylate
CID 16645664
o-tolyl 10H-phenothiazine-10-carboxylate
CID 24905592
naphthalen-2-yl 10H-phenothiazine-10-carboxylate
CID 24905710
p-tolyl 10H-phenothiazine-10-carboxylate
CID 24905594
4-methoxyphenyl 10H-phenothiazine-10-carboxylate
CID 24905597
m-tolyl 10H-phenothiazine-10-carboxylate
CID 24905593
2-tert-butylphenyl 10H-phenothiazine-10-carboxylate
CID 24905655
10-[(2-Fluoro-4-methoxyphenyl)methyl]phenothiazine
CID 132580699
10-[[4-Methoxy-2-(trifluoromethyl)phenyl]methyl]phenothiazine
CID 134140942
10-[(3-Fluoro-4-methoxyphenyl)methyl]phenothiazine
CID 134150356

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) phenothiazine-10-carboxylate?
The IUPAC name of (4-tert-butylphenyl) phenothiazine-10-carboxylate (CID 24905656) is (4-tert-butylphenyl) phenothiazine-10-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) phenothiazine-10-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) phenothiazine-10-carboxylate is CC(C)(C)c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of (4-tert-butylphenyl) phenothiazine-10-carboxylate?
The InChIKey is QYKCLXQUPNBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-23(2,3)16-12-14-17(15-13-16)26-22(25)24-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24/h4-15H,1-3H3.
What are the key properties of (4-tert-butylphenyl) phenothiazine-10-carboxylate?
(4-tert-butylphenyl) phenothiazine-10-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) phenothiazine-10-carboxylate is sourced from PubChem (CID 24905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).