ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one

C70H99N9O5S2 — CID 158859758

IUPACethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C9H10N2O.C9H10O.C8H8N2O.C8H8N2.C8H7NS.C8H8O2.C6H6N2S.7C2H6/c1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;7*1-2/h2-6H,7H2,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;7*1-2H3
InChIKeyJAMWOKJLPZEBTG-UHFFFAOYSA-N
MW1210.75 g/mol
LogP18.62
Rot. Bonds

About ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one

ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one (PubChem CID 158859758) has the molecular formula C70H99N9O5S2 and a molecular weight of 1210.75 g/mol. Its IUPAC name is ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one.

Molecular Properties

Compound Nameethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
PubChem CID158859758
Molecular FormulaC70H99N9O5S2
Molecular Weight1210.75 g/mol
Exact Mass1209.72
IUPAC Nameethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C9H10N2O.C9H10O.C8H8N2O.C8H8N2.C8H7NS.C8H8O2.C6H6N2S.7C2H6/c1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;7*1-2/h2-6H,7H2,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;7*1-2H3
InChIKeyJAMWOKJLPZEBTG-UHFFFAOYSA-N
XLogP18.62
TPSA137.04 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.75
LogP ≤ 518.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one with MolForge

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Related Compounds

ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;3-methylisoquinoline;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;2-methylquinoline;6-methylquinoline
CID 157943395
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 157947090
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158590928
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;6-methylquinoline
CID 159188599
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159579036
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159599162
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinoxalin-2-one
CID 159916277
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;6-methylquinoline
CID 160072619
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 160478633
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 161098164

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The IUPAC name of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one (CID 158859758) is ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one.
What is the SMILES notation for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The canonical SMILES for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one is CC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21.
What is the InChIKey of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The InChIKey is JAMWOKJLPZEBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.C9H10O.C8H8N2O.C8H8N2.C8H7NS.C8H8O2.C6H6N2S.7C2H6/c1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;7*1-2/h2-6H,7H2,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;7*1-2H3.
What are the key properties of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one has a molecular weight of 1210.75 g/mol, XLogP of 18.62, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one is sourced from PubChem (CID 158859758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).