3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline

C108H161N13O4S — CID 159562520

IUPAC3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1N=Cc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.4C8H6N2.C8H5NO.C7H5NO2.C7H5NOS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-10-8;10-8-7-4-2-1-3-6(7)5-9-8;2*9-7-8-5-3-1-2-4-6(5)10-7;18*1-2/h2*1-7H;4*1-6H;1-5H;2*1-4H,(H,8,9);18*1-2H3
InChIKeyMGULIUFTUVMWPP-UHFFFAOYSA-N
MW1737.63 g/mol
LogP33.43
Rot. Bonds

About 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline

3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline (PubChem CID 159562520) has the molecular formula C108H161N13O4S and a molecular weight of 1737.63 g/mol. Its IUPAC name is 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline.

Molecular Properties

Compound Name3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline
PubChem CID159562520
Molecular FormulaC108H161N13O4S
Molecular Weight1737.63 g/mol
Exact Mass1736.25
IUPAC Name3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1N=Cc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.4C8H6N2.C8H5NO.C7H5NO2.C7H5NOS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-10-8;10-8-7-4-2-1-3-6(7)5-9-8;2*9-7-8-5-3-1-2-4-6(5)10-7;18*1-2/h2*1-7H;4*1-6H;1-5H;2*1-4H,(H,8,9);18*1-2H3
InChIKeyMGULIUFTUVMWPP-UHFFFAOYSA-N
XLogP33.43
TPSA237.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.63
LogP ≤ 533.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline with MolForge

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Related Compounds

1,3-Benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
CID 159051024
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one;3-propan-2-yl-1H-imidazo[4,5-b]pyridin-2-one;3-propan-2-ylimidazo[4,5-c]pyridine;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-yl-3H-indol-2-one;1-propan-2-yl-[1,3]oxazolo[5,4-b]pyridin-2-one;7-propan-2-ylpurine;7-propan-2-yl-9H-purin-8-one;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-yl-3H-pyrrolo[3,2-b]pyridin-2-one;1-propan-2-yltriazolo[4,5-d]pyrimidine
CID 159574483
benzene;6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-propan-2-yl-3H-1,3-benzothiazol-2-one;6-propan-2-yl-3H-1,3-benzoxazol-2-one;bis(5-propan-2-yl-1,3-dihydroindol-2-one);5-propan-2-yl-2,3-dihydroisoindol-1-one;5-propan-2-yl-1H-indazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;6-propan-2-ylquinoline
CID 159711688
1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
CID 159943776
benzene;6-propan-2-yl-3H-1,3-benzothiazol-2-one;6-propan-2-yl-3H-1,3-benzoxazol-2-one;bis(5-propan-2-yl-1,3-dihydroindol-2-one);5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-1H-quinolin-2-one;5-propan-2-yl-1H-indazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;6-propan-2-ylquinoline
CID 160171528
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;1-propan-2-ylbenzotriazole;3-propan-2-yl-1,3-benzoxazol-2-one;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one;3-propan-2-yl-1H-imidazo[4,5-b]pyridin-2-one;3-propan-2-ylimidazo[4,5-c]pyridine;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-yl-3H-indol-2-one;1-propan-2-yl-[1,3]oxazolo[5,4-b]pyridin-2-one;7-propan-2-ylpurine;7-propan-2-yl-9H-purin-8-one;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-yl-3H-pyrrolo[3,2-b]pyridin-2-one
CID 160355121
1,3-Benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
CID 160439451
1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
CID 160562660
acridine;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;quinazoline;quinoxaline
CID 161318673
3-(4-tert-butylphenyl)-1,3-benzoxazol-2-one;5-(4-tert-butylphenyl)-3-imidazo[1,2-b]pyridazin-6-ylpyridin-2-amine;2-[5-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]pyrimidine;5-(4-tert-butylphenyl)-3-(4-methylpyrimidin-2-yl)pyridin-2-amine;3-(4-tert-butylphenyl)-5-phenyl-1H-imidazol-2-one;3-(4-tert-butylphenyl)-5-pyridin-2-ylpyridazine;3-(5-tert-butyl-2-pyridinyl)-1H-benzimidazol-2-one;6-tert-butyl-2-quinolin-8-yl-3,4-dihydroisoquinolin-1-one
CID 161802265
acridine;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;molecular hydrogen;1,8-naphthyridine;phenazine;phthalazine;pteridine;quinazoline;quinoxaline
CID 161990469

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline?
The IUPAC name of 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline (CID 159562520) is 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline.
What is the SMILES notation for 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline?
The canonical SMILES for 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1N=Cc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline?
The InChIKey is MGULIUFTUVMWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.4C8H6N2.C8H5NO.C7H5NO2.C7H5NOS.18C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-10-8;10-8-7-4-2-1-3-6(7)5-9-8;2*9-7-8-5-3-1-2-4-6(5)10-7;18*1-2/h2*1-7H;4*1-6H;1-5H;2*1-4H,(H,8,9);18*1-2H3.
What are the key properties of 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline?
3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline has a molecular weight of 1737.63 g/mol, XLogP of 33.43, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazol-2-one;3H-1,3-benzoxazol-2-one;cinnoline;ethane;isoindol-1-one;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline is sourced from PubChem (CID 159562520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).