2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole

C29H21N6O4S+ — CID 23183920

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3cc4c(cc3s2)CCCC4)c2ccccc12
InChIInChI=1S/C29H21N6O4S/c36-35(37)24-11-10-23(20-7-3-4-8-21(20)24)33-31-28(19-9-12-25-26(14-19)39-16-38-25)32-34(33)29-30-22-13-17-5-1-2-6-18(17)15-27(22)40-29/h3-4,7-15H,1-2,5-6,16H2/q+1
InChIKeyZLUVSCWVDDHWGL-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.49
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole

2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole (PubChem CID 23183920) has the molecular formula C29H21N6O4S+ and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
PubChem CID23183920
Molecular FormulaC29H21N6O4S+
Molecular Weight549.59 g/mol
Exact Mass549.13
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3cc4c(cc3s2)CCCC4)c2ccccc12
InChIInChI=1S/C29H21N6O4S/c36-35(37)24-11-10-23(20-7-3-4-8-21(20)24)33-31-28(19-9-12-25-26(14-19)39-16-38-25)32-34(33)29-30-22-13-17-5-1-2-6-18(17)15-27(22)40-29/h3-4,7-15H,1-2,5-6,16H2/q+1
InChIKeyZLUVSCWVDDHWGL-UHFFFAOYSA-N
XLogP5.49
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.49
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-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole (CID 23183920) is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccc4c(c3)OCO4)n[n+]2-c2nc3cc4c(cc3s2)CCCC4)c2ccccc12.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The InChIKey is ZLUVSCWVDDHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N6O4S/c36-35(37)24-11-10-23(20-7-3-4-8-21(20)24)33-31-28(19-9-12-25-26(14-19)39-16-38-25)32-34(33)29-30-22-13-17-5-1-2-6-18(17)15-27(22)40-29/h3-4,7-15H,1-2,5-6,16H2/q+1.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole has a molecular weight of 549.59 g/mol, XLogP of 5.49, 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-(4-nitronaphthalen-1-yl)tetrazol-2-ium-2-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole is sourced from PubChem (CID 23183920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).