2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole

C42H22N6OS3 — CID 141223352

IUPAC2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole
SMILESc1csc(-c2cc3nc(-c4ncc5ccccc5n4)c(-c4nc5ccccc5o4)nc3c(-c3nc4ccccc4s3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C42H22N6OS3/c1-3-12-26-24(11-1)22-43-40(45-26)38-39(41-46-27-13-4-6-15-30(27)49-41)48-37-29(44-38)21-25(32-18-9-19-50-32)35(34-20-23-10-2-7-16-31(23)51-34)36(37)42-47-28-14-5-8-17-33(28)52-42/h1-22H
InChIKeyOXJSTBAINMEQDH-UHFFFAOYSA-N
MW722.88 g/mol
LogP11.94
Rot. Bonds5

About 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole

2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole (PubChem CID 141223352) has the molecular formula C42H22N6OS3 and a molecular weight of 722.88 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole
PubChem CID141223352
Molecular FormulaC42H22N6OS3
Molecular Weight722.88 g/mol
Exact Mass722.10
IUPAC Name2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole
SMILESc1csc(-c2cc3nc(-c4ncc5ccccc5n4)c(-c4nc5ccccc5o4)nc3c(-c3nc4ccccc4s3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C42H22N6OS3/c1-3-12-26-24(11-1)22-43-40(45-26)38-39(41-46-27-13-4-6-15-30(27)49-41)48-37-29(44-38)21-25(32-18-9-19-50-32)35(34-20-23-10-2-7-16-31(23)51-34)36(37)42-47-28-14-5-8-17-33(28)52-42/h1-22H
InChIKeyOXJSTBAINMEQDH-UHFFFAOYSA-N
XLogP11.94
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-(1-Benzothiophen-2-yl)pyridine;2-(9,9-diethylfluoren-2-yl)-1-phenylbenzimidazole;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenylpyridine;2-quinolin-2-ylquinoline;2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160455830
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 162122198
2-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
CID 58479991
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
2,4-Diphenyl-8-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506477
2,4-Diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506491
13-[2-Dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
CID 121340970

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole (CID 141223352) is 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole is c1csc(-c2cc3nc(-c4ncc5ccccc5n4)c(-c4nc5ccccc5o4)nc3c(-c3nc4ccccc4s3)c2-c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
The InChIKey is OXJSTBAINMEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6OS3/c1-3-12-26-24(11-1)22-43-40(45-26)38-39(41-46-27-13-4-6-15-30(27)49-41)48-37-29(44-38)21-25(32-18-9-19-50-32)35(34-20-23-10-2-7-16-31(23)51-34)36(37)42-47-28-14-5-8-17-33(28)52-42/h1-22H.
What are the key properties of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole has a molecular weight of 722.88 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-yl-6-thiophen-2-ylquinoxalin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141223352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).