1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole

C65H59N7O3S6 — CID 159899764

IUPAC1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole
SMILESc1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)CON2.c1ccc2c(c1)CSN2.c1ccc2nscc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
InChIInChI=1S/C8H8O.C8H8S.2C7H7NO.C7H5NS.C7H7NS.C7H5NS.C7H7NS.C7H5NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-9-8-7;2*1-2-4-7-6(3-1)5-8-9-7/h2*1-4H,5-6H2;2*1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H
InChIKeyNVUMWFRYSNEQMA-UHFFFAOYSA-N
MW1178.63 g/mol
LogP17.53
Rot. Bonds

About 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole

1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole (PubChem CID 159899764) has the molecular formula C65H59N7O3S6 and a molecular weight of 1178.63 g/mol. Its IUPAC name is 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole.

Molecular Properties

Compound Name1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole
PubChem CID159899764
Molecular FormulaC65H59N7O3S6
Molecular Weight1178.63 g/mol
Exact Mass1177.30
IUPAC Name1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole
SMILESc1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)CON2.c1ccc2c(c1)CSN2.c1ccc2nscc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
InChIInChI=1S/C8H8O.C8H8S.2C7H7NO.C7H5NS.C7H7NS.C7H5NS.C7H7NS.C7H5NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-9-8-7;2*1-2-4-7-6(3-1)5-8-9-7/h2*1-4H,5-6H2;2*1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H
InChIKeyNVUMWFRYSNEQMA-UHFFFAOYSA-N
XLogP17.53
TPSA114.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.63
LogP ≤ 517.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;octakis(2,2-dimethylpropane);1H-indole;pyridine;thiadiazole;1,3-thiazole;thiophene
CID 158367354
2,6-Dimethylpyridine;2,4-dimethyl-1,3-thiazole;4-ethyl-1-methoxy-2-methylbenzene;1-ethyl-4-methylbenzene;methane;2-methyl-1,3-benzothiazole;2-methyl-4-(4-methylphenyl)-1,3-thiazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-1,3-thiazole;1,3-xylene
CID 161659109
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1H-indole;octakis(2-methylpropane);pyridine;thiadiazole;1,3-thiazole;thiophene
CID 164045448
4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole
CID 175519377

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole?
The IUPAC name of 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole (CID 159899764) is 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole.
What is the SMILES notation for 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole?
The canonical SMILES for 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole is c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)CON2.c1ccc2c(c1)CSN2.c1ccc2nscc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole?
The InChIKey is NVUMWFRYSNEQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C8H8S.2C7H7NO.C7H5NS.C7H7NS.C7H5NS.C7H7NS.C7H5NS/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-9-8-7;2*1-2-4-7-6(3-1)5-8-9-7/h2*1-4H,5-6H2;2*1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H;1-4,8H,5H2;1-5H.
What are the key properties of 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole?
1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole has a molecular weight of 1178.63 g/mol, XLogP of 17.53, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole is sourced from PubChem (CID 159899764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).