2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole

C16H13N5OS2 — CID 2617687

IUPAC2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-n2nnnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N5OS2/c1-22-12-8-6-11(7-9-12)21-16(18-19-20-21)23-10-15-17-13-4-2-3-5-14(13)24-15/h2-9H,10H2,1H3
InChIKeyHXTRKNMGFKVWDD-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.57
Rot. Bonds5

About 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2617687) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2617687
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-n2nnnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N5OS2/c1-22-12-8-6-11(7-9-12)21-16(18-19-20-21)23-10-15-17-13-4-2-3-5-14(13)24-15/h2-9H,10H2,1H3
InChIKeyHXTRKNMGFKVWDD-UHFFFAOYSA-N
XLogP3.57
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2617687) is 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole is COc1ccc(-n2nnnc2SCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is HXTRKNMGFKVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-22-12-8-6-11(7-9-12)21-16(18-19-20-21)23-10-15-17-13-4-2-3-5-14(13)24-15/h2-9H,10H2,1H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 355.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).