(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H36ClN8O11S2- — CID 140694460

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 140694460) has the molecular formula C35H36ClN8O11S2- and a molecular weight of 844.30 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 140694460
• Molecular Formula: C35H36ClN8O11S2-
• Molecular Weight: 844.30 g/mol
• Exact Mass: 843.16
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]12CCC(CNC(=O)c3c[nH]c4cc(O)c(O)c(Cl)c4c3=O)(CC1)C2
• InChI: InChI=1S/C35H37ClN8O11S2/c1-14-16(10-44-6-4-35(13-44,5-7-44)12-39-27(48)15-9-38-17-8-19(45)26(47)21(36)20(17)25(15)46)24(31(51)52)43-29(50)23(30(43)57-14)41-28(49)22(18-11-56-33(37)40-18)42-55-34(2,3)32(53)54/h8-9,11,14,23,30H,4-7,10,12-13H2,1-3H3,(H8-,37,38,39,40,41,42,45,46,47,48,49,51,52,53,54)/p-1/t14-,23+,30+,35?,44?/m0/s1
• InChIKey: RJSZDFSUJFIEIX-JZSSHECCSA-M
• XLogP: -1.29
• TPSA: 292.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.30
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 140694460) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]12CCC(CNC(=O)c3c[nH]c4cc(O)c(O)c(Cl)c4c3=O)(CC1)C2.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RJSZDFSUJFIEIX-JZSSHECCSA-M. The full InChI is InChI=1S/C35H37ClN8O11S2/c1-14-16(10-44-6-4-35(13-44,5-7-44)12-39-27(48)15-9-38-17-8-19(45)26(47)21(36)20(17)25(15)46)24(31(51)52)43-29(50)23(30(43)57-14)41-28(49)22(18-11-56-33(37)40-18)42-55-34(2,3)32(53)54/h8-9,11,14,23,30H,4-7,10,12-13H2,1-3H3,(H8-,37,38,39,40,41,42,45,46,47,48,49,51,52,53,54)/p-1/t14-,23+,30+,35?,44?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 844.30 g/mol, XLogP of -1.29, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 140694460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).