(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine

C25H33N7O12S2 — CID 172973614

About (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine (PubChem CID 172973614) has the molecular formula C25H33N7O12S2 and a molecular weight of 687.71 g/mol. Its IUPAC name is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine
• PubChem CID: 172973614
• Molecular Formula: C25H33N7O12S2
• Molecular Weight: 687.71 g/mol
• Exact Mass: 687.16
• IUPAC Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine
• SMILES: CCN(CC)CC.COC(=O)[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C19H18N6O12S2.C6H15N/c1-35-18(29)15-14(17(28)24(15)39(32,33)34)22-16(27)13(11-8-38-19(20)21-11)23-37-7-12(26)36-6-9-2-4-10(5-3-9)25(30)31;1-4-7(5-2)6-3/h2-5,8,14-15H,6-7H2,1H3,(H2,20,21)(H,22,27)(H,32,33,34);4-6H2,1-3H3/b23-13-;/t14-,15-;/m0./s1
• InChIKey: ZKZUZRWRTGGQIN-CZFUHUPZSA-N
• XLogP: 0.12
• TPSA: 263.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine?

The IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine (CID 172973614) is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine.

What is the SMILES notation for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine?

The canonical SMILES for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine is CCN(CC)CC.COC(=O)[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine?

The InChIKey is ZKZUZRWRTGGQIN-CZFUHUPZSA-N. The full InChI is InChI=1S/C19H18N6O12S2.C6H15N/c1-35-18(29)15-14(17(28)24(15)39(32,33)34)22-16(27)13(11-8-38-19(20)21-11)23-37-7-12(26)36-6-9-2-4-10(5-3-9)25(30)31;1-4-7(5-2)6-3/h2-5,8,14-15H,6-7H2,1H3,(H2,20,21)(H,22,27)(H,32,33,34);4-6H2,1-3H3/b23-13-;/t14-,15-;/m0./s1.

What are the key properties of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine?

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine has a molecular weight of 687.71 g/mol, XLogP of 0.12, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 172973614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).