(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H24N4O5S2 — CID 58595164

About (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58595164) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58595164
• Molecular Formula: C20H24N4O5S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.12
• IUPAC Name: (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCC5)cs4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H24N4O5S2/c1-9-14-13(10(2)25)18(27)24(14)15(19(28)29)16(9)31-11-6-23(7-11)20-21-12(8-30-20)17(26)22-4-3-5-22/h8-11,13-14,25H,3-7H2,1-2H3,(H,28,29)/t9-,10-,13-,14-/m1/s1
• InChIKey: YRSOFYXHBFBNLH-DMTCVQMQSA-N
• XLogP: 1.06
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58595164) is (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCC5)cs4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YRSOFYXHBFBNLH-DMTCVQMQSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-9-14-13(10(2)25)18(27)24(14)15(19(28)29)16(9)31-11-6-23(7-11)20-21-12(8-30-20)17(26)22-4-3-5-22/h8-11,13-14,25H,3-7H2,1-2H3,(H,28,29)/t9-,10-,13-,14-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58595164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).