1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine

C₁₂₄H₁₈₂N₂₀O₅S₆ — CID 157353488

About 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine

1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine (PubChem CID 157353488) has the molecular formula C₁₂₄H₁₈₂N₂₀O₅S₆ and a molecular weight of 2225.36 g/mol. Its IUPAC name is 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine
• PubChem CID: 157353488
• Molecular Formula: C₁₂₄H₁₈₂N₂₀O₅S₆
• Molecular Weight: 2225.36 g/mol
• Exact Mass: 2223.29
• IUPAC Name: 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine
• SMILES: C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1cc2ccoc2nn1.c1cc2cnncc2o1.c1cc2ncsc2cn1.c1cc2scnc2cn1.c1ccc2scnc2c1.c1cnc2ncsc2c1.c1cnc2occc2n1.c1cnc2sccc2c1.c1cnc2scnc2c1.c1ncc2ccoc2n1.c1ncc2occc2n1
• InChI: InChI=1S/2C7H5NS.5C6H4N2O.4C6H4N2S.11C5H12.CH4/c1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-4-9-6-5(1)7-2-3-8-6;1-3-7-8-6-5(1)2-4-9-6;1-2-9-6-3-7-4-8-5(1)6;1-2-9-6-5(1)3-7-4-8-6;1-2-9-6-4-8-7-3-5(1)6;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;1-2-5-6(7-3-1)8-4-9-5;1-2-5-6(7-3-1)9-4-8-5;11*1-5(2,3)4;/h2*1-5H;9*1-4H;11*1-4H3;1H4
• InChIKey: BHUPJGUHOBECHR-UHFFFAOYSA-N
• XLogP: 40.68
• TPSA: 323.50 Ų
• H-Bond Acceptors: 31
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.36
LogP ≤ 5	40.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine?

The IUPAC name of 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine (CID 157353488) is 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine.

What is the SMILES notation for 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine?

The canonical SMILES for 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine is C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1cc2ccoc2nn1.c1cc2cnncc2o1.c1cc2ncsc2cn1.c1cc2scnc2cn1.c1ccc2scnc2c1.c1cnc2ncsc2c1.c1cnc2occc2n1.c1cnc2sccc2c1.c1cnc2scnc2c1.c1ncc2ccoc2n1.c1ncc2occc2n1.

What is the InChIKey of 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine?

The InChIKey is BHUPJGUHOBECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NS.5C6H4N2O.4C6H4N2S.11C5H12.CH4/c1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-4-9-6-5(1)7-2-3-8-6;1-3-7-8-6-5(1)2-4-9-6;1-2-9-6-3-7-4-8-5(1)6;1-2-9-6-5(1)3-7-4-8-6;1-2-9-6-4-8-7-3-5(1)6;1-2-7-3-5-6(1)9-4-8-5;1-2-7-3-6-5(1)8-4-9-6;1-2-5-6(7-3-1)8-4-9-5;1-2-5-6(7-3-1)9-4-8-5;11*1-5(2,3)4;/h2*1-5H;9*1-4H;11*1-4H3;1H4.

What are the key properties of 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine?

1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine has a molecular weight of 2225.36 g/mol, XLogP of 40.68, 0 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazole;undecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;methane;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine is sourced from PubChem (CID 157353488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157353488 — identifiers, structure, computed properties (public domain)

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