4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole

C32H25ClN10S4 — CID 67670852

About 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole

4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole (PubChem CID 67670852) has the molecular formula C32H25ClN10S4 and a molecular weight of 713.34 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole
• PubChem CID: 67670852
• Molecular Formula: C32H25ClN10S4
• Molecular Weight: 713.34 g/mol
• Exact Mass: 712.08
• IUPAC Name: 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole
• SMILES: CCc1ccccc1-n1nnc(Sc2nc3c(Cl)cccc3s2)n1.CCc1ccccc1-n1nnc(Sc2nc3ccccc3s2)n1
• InChI: InChI=1S/C16H12ClN5S2.C16H13N5S2/c1-2-10-6-3-4-8-12(10)22-20-15(19-21-22)24-16-18-14-11(17)7-5-9-13(14)23-16;1-2-11-7-3-5-9-13(11)21-19-15(18-20-21)23-16-17-12-8-4-6-10-14(12)22-16/h3-9H,2H2,1H3;3-10H,2H2,1H3
• InChIKey: ZSOBGUGXBPPNPW-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 112.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.34
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole?

The IUPAC name of 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole (CID 67670852) is 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole.

What is the SMILES notation for 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole?

The canonical SMILES for 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole is CCc1ccccc1-n1nnc(Sc2nc3c(Cl)cccc3s2)n1.CCc1ccccc1-n1nnc(Sc2nc3ccccc3s2)n1.

What is the InChIKey of 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole?

The InChIKey is ZSOBGUGXBPPNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5S2.C16H13N5S2/c1-2-10-6-3-4-8-12(10)22-20-15(19-21-22)24-16-18-14-11(17)7-5-9-13(14)23-16;1-2-11-7-3-5-9-13(11)21-19-15(18-20-21)23-16-17-12-8-4-6-10-14(12)22-16/h3-9H,2H2,1H3;3-10H,2H2,1H3.

What are the key properties of 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole?

4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 713.34 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole;2-[2-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 67670852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).