1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene

C204H341N23O2S5 — CID 159186770

About 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene

1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene (PubChem CID 159186770) has the molecular formula C204H341N23O2S5 and a molecular weight of 3308.47 g/mol. Its IUPAC name is 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene.

Molecular Properties

• Compound Name: 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene
• PubChem CID: 159186770
• Molecular Formula: C204H341N23O2S5
• Molecular Weight: 3308.47 g/mol
• Exact Mass: 3305.59
• IUPAC Name: 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene
• SMILES: C1=Nc2ccccc2C1.C1CCSC1.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.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.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cscn1.c1nncs1
• InChI: InChI=1S/2C9H7N.4C8H7N.C7H5NS.C5H5N.20C5H12.3C4H4N2.C4H5N.C4H4O.C4H8S.C4H4S.2C3H4N2.C3H3NO.C3H3NS.C2H2N2S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;20*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-3-4-2-5-1/h2*1-7H;1-7H;1-6,9H;1-4,6H,5H2;1-6,9H;1-5H;1-5H;20*1-4H3;3*1-4H;1-5H;1-4H;1-4H2;1-4H;2*1-3H,(H,4,5);2*1-3H;1-2H
• InChIKey: KNOXYPWSDDSJFO-UHFFFAOYSA-N
• XLogP: 67.28
• TPSA: 328.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3308.47
LogP ≤ 5	67.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene?

The IUPAC name of 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene (CID 159186770) is 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene.

What is the SMILES notation for 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene?

The canonical SMILES for 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene is C1=Nc2ccccc2C1.C1CCSC1.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.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.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cscn1.c1nncs1.

What is the InChIKey of 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene?

The InChIKey is KNOXYPWSDDSJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.4C8H7N.C7H5NS.C5H5N.20C5H12.3C4H4N2.C4H5N.C4H4O.C4H8S.C4H4S.2C3H4N2.C3H3NO.C3H3NS.C2H2N2S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;20*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-3-4-2-5-1/h2*1-7H;1-7H;1-6,9H;1-4,6H,5H2;1-6,9H;1-5H;1-5H;20*1-4H3;3*1-4H;1-5H;1-4H;1-4H2;1-4H;2*1-3H,(H,4,5);2*1-3H;1-2H.

What are the key properties of 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene?

1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene has a molecular weight of 3308.47 g/mol, XLogP of 67.28, 0 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene is sourced from PubChem (CID 159186770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).