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

C96H145N11OS — CID 159943776

IUPAC1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.3C8H6N2.C8H7N.C7H5NO.C7H5NS.16C2H6/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;1-2-4-8-7(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;16*1-2/h2*1-7H;3*1-6H;1-6,9H;2*1-5H;16*1-2H3
InChIKeyOBFMJALMCFTWHU-UHFFFAOYSA-N
MW1501.36 g/mol
LogP32.07
Rot. Bonds

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

1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline (PubChem CID 159943776) has the molecular formula C96H145N11OS and a molecular weight of 1501.36 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
PubChem CID159943776
Molecular FormulaC96H145N11OS
Molecular Weight1501.36 g/mol
Exact Mass1500.14
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.3C8H6N2.C8H7N.C7H5NO.C7H5NS.16C2H6/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;1-2-4-8-7(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;16*1-2/h2*1-7H;3*1-6H;1-6,9H;2*1-5H;16*1-2H3
InChIKeyOBFMJALMCFTWHU-UHFFFAOYSA-N
XLogP32.07
TPSA157.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.36
LogP ≤ 532.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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;quinazoline;quinoline?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline (CID 159943776) is 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
The InChIKey is OBFMJALMCFTWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.3C8H6N2.C8H7N.C7H5NO.C7H5NS.16C2H6/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;1-2-4-8-7(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;16*1-2/h2*1-7H;3*1-6H;1-6,9H;2*1-5H;16*1-2H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline?
1,3-benzothiazole;1,3-benzoxazole;cinnoline;ethane;1H-indole;isoquinoline;1,8-naphthyridine;quinazoline;quinoline has a molecular weight of 1501.36 g/mol, XLogP of 32.07, 0 rotatable bonds, 1 hydrogen bond donors, and 12 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;quinazoline;quinoline is sourced from PubChem (CID 159943776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).