(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C25H21ClFN7O12S2 — CID 172965881

About (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172965881) has the molecular formula C25H21ClFN7O12S2 and a molecular weight of 730.06 g/mol. Its IUPAC name is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172965881
• Molecular Formula: C25H21ClFN7O12S2
• Molecular Weight: 730.06 g/mol
• Exact Mass: 729.04
• IUPAC Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC(F)C(=O)O)C(=O)CC2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)cs1
• InChI: InChI=1S/C25H21ClFN7O12S2/c26-13-8(1-2-11(35)16(13)38)15(37)18(39)30-34-4-3-33(24(34)45)25(22(43)44)7-32-19(40)9(20(32)48-25)5-12(36)14(10-6-47-23(28)29-10)31-46-17(27)21(41)42/h1-2,6,9,17,20,35,38H,3-5,7H2,(H2,28,29)(H,30,39)(H,41,42)(H,43,44)/b31-14-/t9?,17?,20-,25-/m1/s1
• InChIKey: RCYBLCZFNLUWKM-MLHMIVQDSA-N
• XLogP: -0.19
• TPSA: 282.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.06
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172965881) is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is Nc1nc(/C(=N/OC(F)C(=O)O)C(=O)CC2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)cs1.

What is the InChIKey of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is RCYBLCZFNLUWKM-MLHMIVQDSA-N. The full InChI is InChI=1S/C25H21ClFN7O12S2/c26-13-8(1-2-11(35)16(13)38)15(37)18(39)30-34-4-3-33(24(34)45)25(22(43)44)7-32-19(40)9(20(32)48-25)5-12(36)14(10-6-47-23(28)29-10)31-46-17(27)21(41)42/h1-2,6,9,17,20,35,38H,3-5,7H2,(H2,28,29)(H,30,39)(H,41,42)(H,43,44)/b31-14-/t9?,17?,20-,25-/m1/s1.

What are the key properties of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 730.06 g/mol, XLogP of -0.19, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172965881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).