2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole

C26H19N5O3S — CID 67758100

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccccc1N1N=C(c2ccc3c(c2)OCO3)NN1c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H19N5O3S/c1-32-20-9-5-4-8-19(20)30-28-25(17-10-12-21-22(14-17)34-15-33-21)29-31(30)26-27-24-18-7-3-2-6-16(18)11-13-23(24)35-26/h2-14H,15H2,1H3,(H,28,29)
InChIKeyVAVRTWAPLFJSEI-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.29
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole

2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 67758100) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
PubChem CID67758100
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccccc1N1N=C(c2ccc3c(c2)OCO3)NN1c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H19N5O3S/c1-32-20-9-5-4-8-19(20)30-28-25(17-10-12-21-22(14-17)34-15-33-21)29-31(30)26-27-24-18-7-3-2-6-16(18)11-13-23(24)35-26/h2-14H,15H2,1H3,(H,28,29)
InChIKeyVAVRTWAPLFJSEI-UHFFFAOYSA-N
XLogP5.29
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole (CID 67758100) is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole is COc1ccccc1N1N=C(c2ccc3c(c2)OCO3)NN1c1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is VAVRTWAPLFJSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-32-20-9-5-4-8-19(20)30-28-25(17-10-12-21-22(14-17)34-15-33-21)29-31(30)26-27-24-18-7-3-2-6-16(18)11-13-23(24)35-26/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 481.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 67758100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).