1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline

C120H181N15OS — CID 160562660

IUPAC1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.5C8H6N2.C8H7N.C7H5NO.C7H5NS.20C2H6/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)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h2*1-7H;5*1-6H;1-6,9H;2*1-5H;20*1-2H3
InChIKeyQZNFGWJAISERJI-UHFFFAOYSA-N
MW1881.94 g/mol
LogP39.43
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline

1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline (PubChem CID 160562660) has the molecular formula C120H181N15OS and a molecular weight of 1881.94 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
PubChem CID160562660
Molecular FormulaC120H181N15OS
Molecular Weight1881.94 g/mol
Exact Mass1880.43
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.5C8H6N2.C8H7N.C7H5NO.C7H5NS.20C2H6/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)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h2*1-7H;5*1-6H;1-6,9H;2*1-5H;20*1-2H3
InChIKeyQZNFGWJAISERJI-UHFFFAOYSA-N
XLogP39.43
TPSA209.39 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.94
LogP ≤ 539.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline (CID 160562660) is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The InChIKey is QZNFGWJAISERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.5C8H6N2.C8H7N.C7H5NO.C7H5NS.20C2H6/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)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h2*1-7H;5*1-6H;1-6,9H;2*1-5H;20*1-2H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline has a molecular weight of 1881.94 g/mol, XLogP of 39.43, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 160562660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).