5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole

C37H19N7OS2 — CID 141079031

IUPAC5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nsc5ccccc45)c(-c4nc5ccccc5s4)cc4oc(-c5nncc6ccccc56)nc34)ncc2c1
InChIInChI=1S/C37H19N7OS2/c1-3-11-22-20(9-1)19-39-43-33(22)36-42-34-27(45-36)17-24(37-41-26-14-6-8-16-29(26)46-37)30(32-23-12-4-7-15-28(23)47-44-32)31(34)35-38-18-21-10-2-5-13-25(21)40-35/h1-19H
InChIKeyBWDPODCATYXFRV-UHFFFAOYSA-N
MW641.74 g/mol
LogP9.60
Rot. Bonds4

About 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole

5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole (PubChem CID 141079031) has the molecular formula C37H19N7OS2 and a molecular weight of 641.74 g/mol. Its IUPAC name is 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole
PubChem CID141079031
Molecular FormulaC37H19N7OS2
Molecular Weight641.74 g/mol
Exact Mass641.11
IUPAC Name5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nsc5ccccc45)c(-c4nc5ccccc5s4)cc4oc(-c5nncc6ccccc56)nc34)ncc2c1
InChIInChI=1S/C37H19N7OS2/c1-3-11-22-20(9-1)19-39-43-33(22)36-42-34-27(45-36)17-24(37-41-26-14-6-8-16-29(26)46-37)30(32-23-12-4-7-15-28(23)47-44-32)31(34)35-38-18-21-10-2-5-13-25(21)40-35/h1-19H
InChIKeyBWDPODCATYXFRV-UHFFFAOYSA-N
XLogP9.60
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-2-propan-2-ylthieno[2,3-c]pyridine;5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 162167198
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
3-(4-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-15-oxa-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-undecaene
CID 118506495
3-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-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-undecaene
CID 118506496
3-(2,4-Diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-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-undecaene
CID 118506499
28-(4-Pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980158
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-[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
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-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole?
The IUPAC name of 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) is 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole is c1ccc2nc(-c3c(-c4nsc5ccccc45)c(-c4nc5ccccc5s4)cc4oc(-c5nncc6ccccc56)nc34)ncc2c1.
What is the InChIKey of 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole?
The InChIKey is BWDPODCATYXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N7OS2/c1-3-11-22-20(9-1)19-39-43-33(22)36-42-34-27(45-36)17-24(37-41-26-14-6-8-16-29(26)46-37)30(32-23-12-4-7-15-28(23)47-44-32)31(34)35-38-18-21-10-2-5-13-25(21)40-35/h1-19H.
What are the key properties of 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole?
5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole has a molecular weight of 641.74 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-phthalazin-1-yl-4-quinazolin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 141079031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).