1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline

C191H289N17O6S3 — CID 160683592

About 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 160683592) has the molecular formula C191H289N17O6S3 and a molecular weight of 3015.73 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 160683592
• Molecular Formula: C191H289N17O6S3
• Molecular Weight: 3015.73 g/mol
• Exact Mass: 3013.20
• IUPAC Name: 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline
• SMILES: C=C1C=CC=CN1.C=S1(=O)Cc2ccccc2N1.C=S1(=O)Nc2ccccc2N1.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.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1cnc2ccnn2c1.c1cnn2ccnc2c1
• InChI: InChI=1S/C10H8.C9H11N.2C9H7N.C8H9NOS.C8H9N.2C8H7N.C8H8O2.C7H8N2OS.C7H5NS.C7H6O2.2C6H5N3.C6H7N.15C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-11(10)6-7-4-2-3-5-8(7)9-11;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-11(10)8-6-4-2-3-5-7(6)9-11;2*1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-6-4-2-3-5-7-6;15*1-5(2,3)4/h1-8H;1-2,4,6,10H,3,5,7H2;2*1-7H;2-5H,1,6H2,(H,9,10);1-4,9H,5-6H2;2*1-6,9H;1-4H,5-6H2;2-5H,1H2,(H2,8,9,10);1-5H;1-4H,5H2;2*1-5H;2-5,7H,1H2;15*1-4H3
• InChIKey: ROLUXCFSPGVOPZ-UHFFFAOYSA-N
• XLogP: 56.25
• TPSA: 273.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3015.73
LogP ≤ 5	56.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline (CID 160683592) is 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline is C=C1C=CC=CN1.C=S1(=O)Cc2ccccc2N1.C=S1(=O)Nc2ccccc2N1.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.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1cnc2ccnn2c1.c1cnn2ccnc2c1.

What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is ROLUXCFSPGVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11N.2C9H7N.C8H9NOS.C8H9N.2C8H7N.C8H8O2.C7H8N2OS.C7H5NS.C7H6O2.2C6H5N3.C6H7N.15C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;1-11(10)6-7-4-2-3-5-8(7)9-11;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-11(10)8-6-4-2-3-5-7(6)9-11;2*1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-6-4-2-3-5-7-6;15*1-5(2,3)4/h1-8H;1-2,4,6,10H,3,5,7H2;2*1-7H;2-5H,1,6H2,(H,9,10);1-4,9H,5-6H2;2*1-6,9H;1-4H,5-6H2;2-5H,1H2,(H2,8,9,10);1-5H;1-4H,5H2;2*1-5H;2-5,7H,1H2;15*1-4H3.

What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 3015.73 g/mol, XLogP of 56.25, 0 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2λ6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 160683592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).