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

C38H20N6OS2 — CID 141223354

IUPAC2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc4ccc(-c5cc6ccccc6s5)c(-c5nc6ccccc6s5)c4nc3-c3nc4ccccc4o3)ncc2c1
InChIInChI=1S/C38H20N6OS2/c1-3-11-24-22(10-1)20-39-36(41-24)34-35(37-42-25-12-4-6-14-28(25)45-37)44-33-27(40-34)18-17-23(31-19-21-9-2-7-15-29(21)46-31)32(33)38-43-26-13-5-8-16-30(26)47-38/h1-20H
InChIKeyXGLRJULECMFCMY-UHFFFAOYSA-N
MW640.75 g/mol
LogP10.21
Rot. Bonds4

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

2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole (PubChem CID 141223354) has the molecular formula C38H20N6OS2 and a molecular weight of 640.75 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-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-ylquinoxalin-2-yl]-1,3-benzoxazole
PubChem CID141223354
Molecular FormulaC38H20N6OS2
Molecular Weight640.75 g/mol
Exact Mass640.11
IUPAC Name2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc4ccc(-c5cc6ccccc6s5)c(-c5nc6ccccc6s5)c4nc3-c3nc4ccccc4o3)ncc2c1
InChIInChI=1S/C38H20N6OS2/c1-3-11-24-22(10-1)20-39-36(41-24)34-35(37-42-25-12-4-6-14-28(25)45-37)44-33-27(40-34)18-17-23(31-19-21-9-2-7-15-29(21)46-31)32(33)38-43-26-13-5-8-16-30(26)47-38/h1-20H
InChIKeyXGLRJULECMFCMY-UHFFFAOYSA-N
XLogP10.21
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-[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
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;N-(1,3-benzoxazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;2-chloro-5-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-chloro-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;5-(3-fluorophenyl)-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-methyl-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 161553575
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
4-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 117854947
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-Phenyl-4-(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[3,2-d]pyrimidine
CID 118506486

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-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-ylquinoxalin-2-yl]-1,3-benzoxazole (CID 141223354) is 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-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-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-ylquinoxalin-2-yl]-1,3-benzoxazole is c1ccc2nc(-c3nc4ccc(-c5cc6ccccc6s5)c(-c5nc6ccccc6s5)c4nc3-c3nc4ccccc4o3)ncc2c1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
The InChIKey is XGLRJULECMFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N6OS2/c1-3-11-24-22(10-1)20-39-36(41-24)34-35(37-42-25-12-4-6-14-28(25)45-37)44-33-27(40-34)18-17-23(31-19-21-9-2-7-15-29(21)46-31)32(33)38-43-26-13-5-8-16-30(26)47-38/h1-20H.
What are the key properties of 2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?
2-[8-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole has a molecular weight of 640.75 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-ylquinoxalin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141223354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).