2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole

C23H18N2OS — CID 102131298

IUPAC2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
SMILESCCN1c2ccccc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/C23H18N2OS/c1-2-25-18-8-4-6-10-21(18)27-22-15-16(11-13-19(22)25)12-14-23-24-17-7-3-5-9-20(17)26-23/h3-15H,2H2,1H3/b14-12+
InChIKeyRIRPCLHRFFTJKY-WYMLVPIESA-N
MW370.48 g/mol
LogP6.62
Rot. Bonds3

About 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole

2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole (PubChem CID 102131298) has the molecular formula C23H18N2OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
PubChem CID102131298
Molecular FormulaC23H18N2OS
Molecular Weight370.48 g/mol
Exact Mass370.11
IUPAC Name2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
SMILESCCN1c2ccccc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/C23H18N2OS/c1-2-25-18-8-4-6-10-21(18)27-22-15-16(11-13-19(22)25)12-14-23-24-17-7-3-5-9-20(17)26-23/h3-15H,2H2,1H3/b14-12+
InChIKeyRIRPCLHRFFTJKY-WYMLVPIESA-N
XLogP6.62
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzooxazol-2-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1035430
Benzenamine, 4-[2-(2-benzoxazolyl)ethenyl]-N,N-dimethyl-
CID 5761587
2-(4-((Piperidin-1-yl)methyl)phenyl)benzo[d]oxazole (6a)
CID 126961644
2-(4-((4-Benzylpiperidin-1-yl)methyl)phenyl)benzo[d]oxazole (6b)
CID 126961645
2-(4-(Thiomorpholinomethyl)phenyl)benzo[d]oxazole (6d)
CID 126961647
2-(4-((4-Phenylpiperazine-1-yl)methyl)phenyl)benzo[d]oxazole (6h)
CID 126961651
2-(4-((4-Benzylpiperazin-1-yl)methyl)phenyl)benzo[d]oxazole (6i)
CID 126961652
(2E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 16015197
4-(1,3-Benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one
CID 71720818
2-(1-Benzyl-1,2,3,6-tetrahydro-pyridin-4-yl)-benzooxazole
CID 22100968
2-(4-((4-Methylpiperazin-1-yl)methyl)phenyl)benzo[d]oxazole (6f)
CID 126961649
2-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)benzo[d]oxazole (6g)
CID 126961650

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole (CID 102131298) is 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole is CCN1c2ccccc2Sc2cc(/C=C/c3nc4ccccc4o3)ccc21.
What is the InChIKey of 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is RIRPCLHRFFTJKY-WYMLVPIESA-N. The full InChI is InChI=1S/C23H18N2OS/c1-2-25-18-8-4-6-10-21(18)27-22-15-16(11-13-19(22)25)12-14-23-24-17-7-3-5-9-20(17)26-23/h3-15H,2H2,1H3/b14-12+.
What are the key properties of 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole?
2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 370.48 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 102131298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).