2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

C26H17N6O4S+ — CID 23183930

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H17N6O4S/c1-15-12-18(32(33)34)8-9-20(15)30-28-25(17-6-10-21-22(13-17)36-14-35-21)29-31(30)26-27-24-19-5-3-2-4-16(19)7-11-23(24)37-26/h2-13H,14H2,1H3/q+1
InChIKeyXZKJAYDABHMQQW-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.92
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 23183930) has the molecular formula C26H17N6O4S+ and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
PubChem CID23183930
Molecular FormulaC26H17N6O4S+
Molecular Weight509.53 g/mol
Exact Mass509.10
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C26H17N6O4S/c1-15-12-18(32(33)34)8-9-20(15)30-28-25(17-6-10-21-22(13-17)36-14-35-21)29-31(30)26-27-24-19-5-3-2-4-16(19)7-11-23(24)37-26/h2-13H,14H2,1H3/q+1
InChIKeyXZKJAYDABHMQQW-UHFFFAOYSA-N
XLogP4.92
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (CID 23183930) is 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)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-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc3c(c2)OCO3)n[n+]1-c1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is XZKJAYDABHMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N6O4S/c1-15-12-18(32(33)34)8-9-20(15)30-28-25(17-6-10-21-22(13-17)36-14-35-21)29-31(30)26-27-24-19-5-3-2-4-16(19)7-11-23(24)37-26/h2-13H,14H2,1H3/q+1.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 509.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 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-methyl-4-nitrophenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 23183930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).