2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole

C21H17N6S2+ — CID 91229700

IUPAC2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-c2csc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)n2)sc1C
InChIInChI=1S/C21H17N6S2/c1-14-15(2)29-20(22-14)18-13-28-21(23-18)27-25-19(16-9-5-3-6-10-16)24-26(27)17-11-7-4-8-12-17/h3-13H,1-2H3/q+1
InChIKeyLPAPEUBHXCOHMX-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.41
Rot. Bonds4

About 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole

2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole (PubChem CID 91229700) has the molecular formula C21H17N6S2+ and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole
PubChem CID91229700
Molecular FormulaC21H17N6S2+
Molecular Weight417.54 g/mol
Exact Mass417.10
IUPAC Name2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(-c2csc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)n2)sc1C
InChIInChI=1S/C21H17N6S2/c1-14-15(2)29-20(22-14)18-13-28-21(23-18)27-25-19(16-9-5-3-6-10-16)24-26(27)17-11-7-4-8-12-17/h3-13H,1-2H3/q+1
InChIKeyLPAPEUBHXCOHMX-UHFFFAOYSA-N
XLogP4.41
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole (CID 91229700) is 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole is Cc1nc(-c2csc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)n2)sc1C.
What is the InChIKey of 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is LPAPEUBHXCOHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N6S2/c1-14-15(2)29-20(22-14)18-13-28-21(23-18)27-25-19(16-9-5-3-6-10-16)24-26(27)17-11-7-4-8-12-17/h3-13H,1-2H3/q+1.
What are the key properties of 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole?
2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 417.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-diphenyltetrazol-2-ium-2-yl)-1,3-thiazol-4-yl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 91229700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).