2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole

C17H13N5S2 — CID 18708946

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
SMILESc1ccc(Cn2nnnc2Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H13N5S2/c1-3-7-13(8-4-1)11-22-16(19-20-21-22)24-17-18-15(12-23-17)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyXGVOHEMYMCJXPP-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.00
Rot. Bonds5

About 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole

2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole (PubChem CID 18708946) has the molecular formula C17H13N5S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
PubChem CID18708946
Molecular FormulaC17H13N5S2
Molecular Weight351.46 g/mol
Exact Mass351.06
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
SMILESc1ccc(Cn2nnnc2Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H13N5S2/c1-3-7-13(8-4-1)11-22-16(19-20-21-22)24-17-18-15(12-23-17)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyXGVOHEMYMCJXPP-UHFFFAOYSA-N
XLogP4.00
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole (CID 18708946) is 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole is c1ccc(Cn2nnnc2Sc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole?
The InChIKey is XGVOHEMYMCJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5S2/c1-3-7-13(8-4-1)11-22-16(19-20-21-22)24-17-18-15(12-23-17)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole?
2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole has a molecular weight of 351.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 18708946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).