(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

C19H19N7O12S2 — CID 57193998

About (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 57193998) has the molecular formula C19H19N7O12S2 and a molecular weight of 601.53 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57193998
• Molecular Formula: C19H19N7O12S2
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.05
• IUPAC Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C19H19N7O12S2/c20-18-22-11(8-39-18)14(24-38-7-13(27)36-5-9-1-3-10(4-2-9)26(31)32)16(28)23-15-12(6-37-19(21)30)25(17(15)29)40(33,34)35/h1-4,8,12,15H,5-7H2,(H2,20,22)(H2,21,30)(H,23,28)(H,33,34,35)/t12-,15+/m1/s1
• InChIKey: YIIMGCVKPVVHJQ-DOMZBBRYSA-N
• XLogP: -1.31
• TPSA: 286.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (CID 57193998) is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is YIIMGCVKPVVHJQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H19N7O12S2/c20-18-22-11(8-39-18)14(24-38-7-13(27)36-5-9-1-3-10(4-2-9)26(31)32)16(28)23-15-12(6-37-19(21)30)25(17(15)29)40(33,34)35/h1-4,8,12,15H,5-7H2,(H2,20,22)(H2,21,30)(H,23,28)(H,33,34,35)/t12-,15+/m1/s1.

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

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 601.53 g/mol, XLogP of -1.31, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).