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

C122H182N14OS — CID 159051024

IUPAC1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;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.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C10H8.2C9H7N.5C8H6N2.C7H5NO.C7H5NS.20C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(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;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-8H;2*1-7H;5*1-6H;2*1-5H;20*1-2H3
InChIKeyJXGOWQNQODWGLT-UHFFFAOYSA-N
MW1892.96 g/mol
LogP40.11
Rot. Bonds

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

1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline (PubChem CID 159051024) has the molecular formula C122H182N14OS and a molecular weight of 1892.96 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline
PubChem CID159051024
Molecular FormulaC122H182N14OS
Molecular Weight1892.96 g/mol
Exact Mass1891.43
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;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.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/C10H8.2C9H7N.5C8H6N2.C7H5NO.C7H5NS.20C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(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;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-8H;2*1-7H;5*1-6H;2*1-5H;20*1-2H3
InChIKeyJXGOWQNQODWGLT-UHFFFAOYSA-N
XLogP40.11
TPSA193.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.96
LogP ≤ 540.11
H-Bond Donors ≤ 50
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;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline (CID 159051024) is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;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.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
The InChIKey is JXGOWQNQODWGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.2C9H7N.5C8H6N2.C7H5NO.C7H5NS.20C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(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;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-8H;2*1-7H;5*1-6H;2*1-5H;20*1-2H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline?
1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline has a molecular weight of 1892.96 g/mol, XLogP of 40.11, 0 rotatable bonds, 0 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;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 159051024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).