(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride

C24H29ClN5O4S2+ — CID 154441972

About (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride (PubChem CID 154441972) has the molecular formula C24H29ClN5O4S2+ and a molecular weight of 551.11 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride
• PubChem CID: 154441972
• Molecular Formula: C24H29ClN5O4S2+
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.13
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride
• SMILES: Cc1n2c(/C=C\[C@@H]3C[C@H](SC4=C(C(=O)Cl)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)CN3)csc2c[n+]1CC(N)=O
• InChI: InChI=1S/C24H28ClN5O4S2/c1-11-20-19(12(2)31)24(34)30(20)21(23(25)33)22(11)36-16-6-14(27-7-16)4-5-15-10-35-18-9-28(8-17(26)32)13(3)29(15)18/h4-5,9-12,14,16,19-20,27,31H,6-8H2,1-3H3,(H-,26,32)/p+1/b5-4-/t11-,12-,14-,16+,19-,20-/m1/s1
• InChIKey: IOQHQJNDIZGHPN-KFTYRUDVSA-O
• XLogP: 1.39
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride (CID 154441972) is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride is Cc1n2c(/C=C\[C@@H]3C[C@H](SC4=C(C(=O)Cl)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)CN3)csc2c[n+]1CC(N)=O.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?

The InChIKey is IOQHQJNDIZGHPN-KFTYRUDVSA-O. The full InChI is InChI=1S/C24H28ClN5O4S2/c1-11-20-19(12(2)31)24(34)30(20)21(23(25)33)22(11)36-16-6-14(27-7-16)4-5-15-10-35-18-9-28(8-17(26)32)13(3)29(15)18/h4-5,9-12,14,16,19-20,27,31H,6-8H2,1-3H3,(H-,26,32)/p+1/b5-4-/t11-,12-,14-,16+,19-,20-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride has a molecular weight of 551.11 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-2-[6-(2-amino-2-oxoethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-3-yl]ethenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride is sourced from PubChem (CID 154441972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).