3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane

C46H39N3OS2 — CID 145194897

IUPAC3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane
SMILESC=Cc1sc(-c2ccc(-c3ccc4c(c3)Oc3cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)ccc3N4c3ccccc3)cc2)nc1CC.CC
InChIInChI=1S/C44H33N3OS2.C2H6/c1-3-35-41(4-2)49-43(45-35)30-18-14-28(15-19-30)32-22-24-37-39(26-32)48-40-27-33(23-25-38(40)47(37)34-10-6-5-7-11-34)29-16-20-31(21-17-29)44-46-36-12-8-9-13-42(36)50-44;1-2/h4-7,9-11,13-27H,2-3,8,12H2,1H3;1-2H3
InChIKeyDCTZFLCGIRIRNH-UHFFFAOYSA-N
MW713.97 g/mol
LogP14.03
Rot. Bonds7

About 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane

3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane (PubChem CID 145194897) has the molecular formula C46H39N3OS2 and a molecular weight of 713.97 g/mol. Its IUPAC name is 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane.

Molecular Properties

Compound Name3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane
PubChem CID145194897
Molecular FormulaC46H39N3OS2
Molecular Weight713.97 g/mol
Exact Mass713.25
IUPAC Name3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane
SMILESC=Cc1sc(-c2ccc(-c3ccc4c(c3)Oc3cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)ccc3N4c3ccccc3)cc2)nc1CC.CC
InChIInChI=1S/C44H33N3OS2.C2H6/c1-3-35-41(4-2)49-43(45-35)30-18-14-28(15-19-30)32-22-24-37-39(26-32)48-40-27-33(23-25-38(40)47(37)34-10-6-5-7-11-34)29-16-20-31(21-17-29)44-46-36-12-8-9-13-42(36)50-44;1-2/h4-7,9-11,13-27H,2-3,8,12H2,1H3;1-2H3
InChIKeyDCTZFLCGIRIRNH-UHFFFAOYSA-N
XLogP14.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.97
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane with MolForge

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Related Compounds

10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
N-[4-[4-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[[2-(methylideneamino)phenyl]sulfanylmethyl]aniline;ethane
CID 145386841
9,9-dimethyl-10-phenyl-2-[4-(2-phenyl-4,5-dihydrobenzimidazol-1-yl)phenyl]acridine
CID 71007192
10-phenyl-2-(10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 142356343
1-[3-(3,5-diphenylphenyl)phenyl]-2-ethyl-4,5-dihydrobenzimidazole
CID 170020491
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-10-phenylacridin-2-yl]-10-phenylphenoxazine
CID 134579019
10-[4-(5-naphthalen-2-yl-1,2,4-thiadiazol-3-yl)phenyl]-3,7-diphenylphenoxazine
CID 146533940
10-(4-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]phenoxazine
CID 134475798
ethane;10-phenylphenoxazine
CID 123756019
10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528361
8-(10-phenylphenoxazin-3-yl)benzo[c]chromen-6-one
CID 121242285

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane?
The IUPAC name of 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane (CID 145194897) is 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane.
What is the SMILES notation for 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane?
The canonical SMILES for 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane is C=Cc1sc(-c2ccc(-c3ccc4c(c3)Oc3cc(-c5ccc(-c6nc7c(s6)C=CCC7)cc5)ccc3N4c3ccccc3)cc2)nc1CC.CC.
What is the InChIKey of 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane?
The InChIKey is DCTZFLCGIRIRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3OS2.C2H6/c1-3-35-41(4-2)49-43(45-35)30-18-14-28(15-19-30)32-22-24-37-39(26-32)48-40-27-33(23-25-38(40)47(37)34-10-6-5-7-11-34)29-16-20-31(21-17-29)44-46-36-12-8-9-13-42(36)50-44;1-2/h4-7,9-11,13-27H,2-3,8,12H2,1H3;1-2H3.
What are the key properties of 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane?
3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane has a molecular weight of 713.97 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydro-1,3-benzothiazol-2-yl)phenyl]-7-[4-(5-ethenyl-4-ethyl-1,3-thiazol-2-yl)phenyl]-10-phenylphenoxazine;ethane is sourced from PubChem (CID 145194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).