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

C26H18N5O3S+ — CID 67758099

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H18N5O3S/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/q+1
InChIKeyCNMZFHIDRVCVKQ-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.71
Rot. Bonds4

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

2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 67758099) has the molecular formula C26H18N5O3S+ and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
PubChem CID67758099
Molecular FormulaC26H18N5O3S+
Molecular Weight480.53 g/mol
Exact Mass480.11
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1ccccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H18N5O3S/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/q+1
InChIKeyCNMZFHIDRVCVKQ-UHFFFAOYSA-N
XLogP4.71
TPSA75.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (CID 67758099) is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is COc1ccccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is CNMZFHIDRVCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N5O3S/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/q+1.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 480.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 67758099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).