3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H13N3O3S3 — CID 170609187

About 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170609187) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170609187
• Molecular Formula: C16H13N3O3S3
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.01
• IUPAC Name: 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(SC2CN(c3nc4ccccc4s3)C2)SC2CC(=O)N12
• InChI: InChI=1S/C16H13N3O3S3/c20-11-5-12-19(11)13(14(21)22)15(25-12)23-8-6-18(7-8)16-17-9-3-1-2-4-10(9)24-16/h1-4,8,12H,5-7H2,(H,21,22)
• InChIKey: DBZRVUGQPDZEGQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170609187) is 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(SC2CN(c3nc4ccccc4s3)C2)SC2CC(=O)N12.

What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is DBZRVUGQPDZEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c20-11-5-12-19(11)13(14(21)22)15(25-12)23-8-6-18(7-8)16-17-9-3-1-2-4-10(9)24-16/h1-4,8,12H,5-7H2,(H,21,22).

What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 391.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).