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

C23H23N4O5S2- — CID 58595195

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58595195) has the molecular formula C23H23N4O5S2- and a molecular weight of 499.59 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58595195
• Molecular Formula: C23H23N4O5S2-
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.11
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)Nc5ccccc5)cs4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H24N4O5S2/c1-11-17-16(12(2)28)21(30)27(17)18(22(31)32)19(11)34-14-8-26(9-14)23-25-15(10-33-23)20(29)24-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,28H,8-9H2,1-2H3,(H,24,29)(H,31,32)/p-1/t11-,12-,16-,17-/m1/s1
• InChIKey: YEDFWZPBBQUBOF-YLGOIMDESA-M
• XLogP: 1.14
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58595195) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)Nc5ccccc5)cs4)C3)[C@H](C)[C@H]12.

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

The InChIKey is YEDFWZPBBQUBOF-YLGOIMDESA-M. The full InChI is InChI=1S/C23H24N4O5S2/c1-11-17-16(12(2)28)21(30)27(17)18(22(31)32)19(11)34-14-8-26(9-14)23-25-15(10-33-23)20(29)24-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,28H,8-9H2,1-2H3,(H,24,29)(H,31,32)/p-1/t11-,12-,16-,17-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58595195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).