2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole

C38H21N5OS3 — CID 141064162

IUPAC2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3c(Sc4cccc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c4nn[nH]c34)cc2c1
InChIInChI=1S/C38H21N5OS3/c1-3-13-23-21(10-1)12-9-19-28(23)46-36-31(30-20-22-11-2-7-17-27(22)45-30)34-35(42-43-41-34)32(38-40-25-15-5-8-18-29(25)47-38)33(36)37-39-24-14-4-6-16-26(24)44-37/h1-20H,(H,41,42,43)
InChIKeyWDRIZEMAGDKLBD-UHFFFAOYSA-N
MW659.82 g/mol
LogP11.23
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole

2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole (PubChem CID 141064162) has the molecular formula C38H21N5OS3 and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole
PubChem CID141064162
Molecular FormulaC38H21N5OS3
Molecular Weight659.82 g/mol
Exact Mass659.09
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3c(Sc4cccc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c4nn[nH]c34)cc2c1
InChIInChI=1S/C38H21N5OS3/c1-3-13-23-21(10-1)12-9-19-28(23)46-36-31(30-20-22-11-2-7-17-27(22)45-30)34-35(42-43-41-34)32(38-40-25-15-5-8-18-29(25)47-38)33(36)37-39-24-14-4-6-16-26(24)44-37/h1-20H,(H,41,42,43)
InChIKeyWDRIZEMAGDKLBD-UHFFFAOYSA-N
XLogP11.23
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[9-[4-[5-[2-[3-(1,3-Benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 134176119
2-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
2-[2-(1-Benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
CID 141026433
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141178445
2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-4-yl)-6-thiophen-2-yl-1H-indol-4-yl]-1,3-benzoxazole
CID 141195789
3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine
CID 141390094
2-[2-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-3H-benzotriazol-5-yl]-1,3-benzoxazole
CID 141432631
2-[4-[3-(12-Phenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 146370394
2-[4-[3-(14-Phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 146370425
2-[6-(1,3-Benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole
CID 155366201
2-[6-(1,3-Benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole
CID 155645288

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole (CID 141064162) is 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole is c1ccc2sc(-c3c(Sc4cccc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c4nn[nH]c34)cc2c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole?
The InChIKey is WDRIZEMAGDKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5OS3/c1-3-13-23-21(10-1)12-9-19-28(23)46-36-31(30-20-22-11-2-7-17-27(22)45-30)34-35(42-43-41-34)32(38-40-25-15-5-8-18-29(25)47-38)33(36)37-39-24-14-4-6-16-26(24)44-37/h1-20H,(H,41,42,43).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole?
2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole has a molecular weight of 659.82 g/mol, XLogP of 11.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-naphthalen-1-ylsulfanyl-1H-benzotriazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).