4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid

C20H15N5O3S2 — CID 163542926

About 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163542926) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
• PubChem CID: 163542926
• Molecular Formula: C20H15N5O3S2
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.06
• IUPAC Name: 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
• SMILES: O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C20H15N5O3S2/c26-16(10-18-21-17(12-29-18)13-4-2-1-3-5-13)11-30-20-22-23-24-25(20)15-8-6-14(7-9-15)19(27)28/h1-9,12H,10-11H2,(H,27,28)
• InChIKey: CBUQXNZESPJIKR-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 110.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid?

The IUPAC name of 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid (CID 163542926) is 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccccc2)cs1.

What is the InChIKey of 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid?

The InChIKey is CBUQXNZESPJIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S2/c26-16(10-18-21-17(12-29-18)13-4-2-1-3-5-13)11-30-20-22-23-24-25(20)15-8-6-14(7-9-15)19(27)28/h1-9,12H,10-11H2,(H,27,28).

What are the key properties of 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid?

4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 437.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163542926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).