2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole

C21H20BrN6S2+ — CID 22392611

IUPAC2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole
SMILESBrc1nccs1.Cc1nc(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)sc1C
InChIInChI=1S/C18H17N5S.C3H2BrNS/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;4-3-5-1-2-6-3/h3-12H,1-2H3,(H,20,21);1-2H/p+1
InChIKeyZPOZHCSKKUKTHM-UHFFFAOYSA-O
MW500.47 g/mol
LogP4.75
Rot. Bonds3

About 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole

2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole (PubChem CID 22392611) has the molecular formula C21H20BrN6S2+ and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole
PubChem CID22392611
Molecular FormulaC21H20BrN6S2+
Molecular Weight500.47 g/mol
Exact Mass499.04
IUPAC Name2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole
SMILESBrc1nccs1.Cc1nc(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)sc1C
InChIInChI=1S/C18H17N5S.C3H2BrNS/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;4-3-5-1-2-6-3/h3-12H,1-2H3,(H,20,21);1-2H/p+1
InChIKeyZPOZHCSKKUKTHM-UHFFFAOYSA-O
XLogP4.75
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole (CID 22392611) is 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole is Brc1nccs1.Cc1nc(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)sc1C.
What is the InChIKey of 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole?
The InChIKey is ZPOZHCSKKUKTHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5S.C3H2BrNS/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;4-3-5-1-2-6-3/h3-12H,1-2H3,(H,20,21);1-2H/p+1.
What are the key properties of 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole?
2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole has a molecular weight of 500.47 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-thiazole;2-(2,5-diphenyl-1H-tetrazol-1-ium-3-yl)-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 22392611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).