1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline

C58H51N15OS — CID 157427157

IUPAC1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnc2[nH]ccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C9H7N.C8H7N.C7H6N2.C7H5NO.C7H5NS.C5H5N.3C4H4N2.C3H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-7H;1-6,9H;1-5H,(H,8,9);2*1-5H;1-5H;3*1-4H;1-3H,(H,4,5)
InChIKeyBQCAZRVWWULOJK-UHFFFAOYSA-N
MW1006.22 g/mol
LogP13.01
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline

1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline (PubChem CID 157427157) has the molecular formula C58H51N15OS and a molecular weight of 1006.22 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline
PubChem CID157427157
Molecular FormulaC58H51N15OS
Molecular Weight1006.22 g/mol
Exact Mass1005.41
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnc2[nH]ccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C9H7N.C8H7N.C7H6N2.C7H5NO.C7H5NS.C5H5N.3C4H4N2.C3H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-7H;1-6,9H;1-5H,(H,8,9);2*1-5H;1-5H;3*1-4H;1-3H,(H,4,5)
InChIKeyBQCAZRVWWULOJK-UHFFFAOYSA-N
XLogP13.01
TPSA215.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.22
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline (CID 157427157) is 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline is c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnc2[nH]ccc2c1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline?
The InChIKey is BQCAZRVWWULOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H7N.C7H6N2.C7H5NO.C7H5NS.C5H5N.3C4H4N2.C3H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-7H;1-6,9H;1-5H,(H,8,9);2*1-5H;1-5H;3*1-4H;1-3H,(H,4,5).
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline?
1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline has a molecular weight of 1006.22 g/mol, XLogP of 13.01, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline is sourced from PubChem (CID 157427157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).