(7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H32ClN10O11S2+ — CID 172578920

About (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172578920) has the molecular formula C30H32ClN10O11S2+ and a molecular weight of 808.23 g/mol. Its IUPAC name is (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172578920
• Molecular Formula: C30H32ClN10O11S2+
• Molecular Weight: 808.23 g/mol
• Exact Mass: 807.14
• IUPAC Name: (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nc(N)sc4Cl)C3SC2)cc1NCCNC(=O)c1cc(=O)c(O)cn1O
• InChI: InChI=1S/C30H31ClN10O11S2/c1-12-14(33-4-5-34-23(44)15-6-16(42)17(43)9-40(15)51)8-39(11-35-12)7-13-10-53-26-20(25(46)41(26)21(13)27(47)48)36-24(45)19(18-22(31)54-29(32)37-18)38-52-30(2,3)28(49)50/h6,8-9,11,20,26,33,51H,4-5,7,10H2,1-3H3,(H6-,32,34,36,37,43,44,45,47,48,49,50)/p+1/b38-19-/t20-,26?/m1/s1
• InChIKey: VWGNNVNGVIZZAJ-FQMCXAAGSA-O
• XLogP: -0.66
• TPSA: 304.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.23
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172578920) is (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nc(N)sc4Cl)C3SC2)cc1NCCNC(=O)c1cc(=O)c(O)cn1O.

What is the InChIKey of (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VWGNNVNGVIZZAJ-FQMCXAAGSA-O. The full InChI is InChI=1S/C30H31ClN10O11S2/c1-12-14(33-4-5-34-23(44)15-6-16(42)17(43)9-40(15)51)8-39(11-35-12)7-13-10-53-26-20(25(46)41(26)21(13)27(47)48)36-24(45)19(18-22(31)54-29(32)37-18)38-52-30(2,3)28(49)50/h6,8-9,11,20,26,33,51H,4-5,7,10H2,1-3H3,(H6-,32,34,36,37,43,44,45,47,48,49,50)/p+1/b38-19-/t20-,26?/m1/s1.

What are the key properties of (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 808.23 g/mol, XLogP of -0.66, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-4-methylpyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).