2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole

C31H17N9OS — CID 141382633

IUPAC2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3cccnn3)c3nc(-c4nc5ccccc5s4)oc23)nc1
InChIInChI=1S/C31H17N9OS/c1-2-10-22-18(7-1)38-31(42-22)30-39-27-24(20-9-5-14-37-40-20)26(29-35-12-6-13-36-29)23(21-17-32-15-16-34-21)25(28(27)41-30)19-8-3-4-11-33-19/h1-17H
InChIKeyYBFNENORDJJVSD-UHFFFAOYSA-N
MW563.61 g/mol
LogP6.54
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole

2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole (PubChem CID 141382633) has the molecular formula C31H17N9OS and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole
PubChem CID141382633
Molecular FormulaC31H17N9OS
Molecular Weight563.61 g/mol
Exact Mass563.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3cccnn3)c3nc(-c4nc5ccccc5s4)oc23)nc1
InChIInChI=1S/C31H17N9OS/c1-2-10-22-18(7-1)38-31(42-22)30-39-27-24(20-9-5-14-37-40-20)26(29-35-12-6-13-36-29)23(21-17-32-15-16-34-21)25(28(27)41-30)19-8-3-4-11-33-19/h1-17H
InChIKeyYBFNENORDJJVSD-UHFFFAOYSA-N
XLogP6.54
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(2,5-Dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
CID 59150479
2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
CID 91593466
9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 139418366
2-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
2-[4-Pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole
CID 141032710
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149
4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole
CID 141055152
5-(1,2-Benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole
CID 141079031
2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole
CID 141196284
2-[4-(1,3-Benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole
CID 141382634

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole (CID 141382633) is 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole is c1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3cccnn3)c3nc(-c4nc5ccccc5s4)oc23)nc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole?
The InChIKey is YBFNENORDJJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N9OS/c1-2-10-22-18(7-1)38-31(42-22)30-39-27-24(20-9-5-14-37-40-20)26(29-35-12-6-13-36-29)23(21-17-32-15-16-34-21)25(28(27)41-30)19-8-3-4-11-33-19/h1-17H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole?
2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole has a molecular weight of 563.61 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 141382633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).