(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H17N3O4S2 — CID 10474141

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10474141) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10474141
• Molecular Formula: C15H17N3O4S2
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.07
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3Cc4c[n+](C)cn4C3)S[C@H]12
• InChI: InChI=1S/C15H17N3O4S2/c1-7(19)10-12(20)18-11(14(21)22)15(24-13(10)18)23-9-3-8-4-16(2)6-17(8)5-9/h4,6-7,9-10,13,19H,3,5H2,1-2H3/t7-,9+,10+,13-/m1/s1
• InChIKey: SLPQFVJNXWVZTO-ZRPKBAQZSA-N
• XLogP: -1.20
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10474141) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3Cc4c[n+](C)cn4C3)S[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SLPQFVJNXWVZTO-ZRPKBAQZSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-7(19)10-12(20)18-11(14(21)22)15(24-13(10)18)23-9-3-8-4-16(2)6-17(8)5-9/h4,6-7,9-10,13,19H,3,5H2,1-2H3/t7-,9+,10+,13-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of -1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(6S)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-6-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10474141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).