(5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C15H21N3O3S3 — CID 170609199

About (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 170609199) has the molecular formula C15H21N3O3S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

• Compound Name: (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
• PubChem CID: 170609199
• Molecular Formula: C15H21N3O3S3
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.07
• IUPAC Name: (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(CO)=C(SC3CN(C4=NCCCS4)C3)S[C@H]12
• InChI: InChI=1S/C15H21N3O3S3/c1-8(20)11-12(21)18-10(7-19)14(24-13(11)18)23-9-5-17(6-9)15-16-3-2-4-22-15/h8-9,11,13,19-20H,2-7H2,1H3/t8-,11+,13-/m1/s1
• InChIKey: CYPVNMXBFRLJJY-YDEJPDAXSA-N
• XLogP: 0.97
• TPSA: 76.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?

The IUPAC name of (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 170609199) is (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

What is the SMILES notation for (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?

The canonical SMILES for (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is C[C@@H](O)[C@H]1C(=O)N2C(CO)=C(SC3CN(C4=NCCCS4)C3)S[C@H]12.

What is the InChIKey of (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?

The InChIKey is CYPVNMXBFRLJJY-YDEJPDAXSA-N. The full InChI is InChI=1S/C15H21N3O3S3/c1-8(20)11-12(21)18-10(7-19)14(24-13(11)18)23-9-5-17(6-9)15-16-3-2-4-22-15/h8-9,11,13,19-20H,2-7H2,1H3/t8-,11+,13-/m1/s1.

What are the key properties of (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?

(5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 387.55 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 170609199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).