(4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

C25H20N6O14S — CID 172929304

About (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

(4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (PubChem CID 172929304) has the molecular formula C25H20N6O14S and a molecular weight of 660.53 g/mol. Its IUPAC name is (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
• PubChem CID: 172929304
• Molecular Formula: C25H20N6O14S
• Molecular Weight: 660.53 g/mol
• Exact Mass: 660.08
• IUPAC Name: (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1
• InChI: InChI=1S/C25H20N6O14S/c26-23-27-16(29-46-23)15(28-45-24(1-2-24)21(39)40)14(34)3-8-7-43-31(17(8)35)25(22(41)42)6-11(20(38)44-25)30-18(36)9-4-12(32)13(33)5-10(9)19(30)37/h4-5,8,11,32-33H,1-3,6-7H2,(H,39,40)(H,41,42)(H2,26,27,29)/b28-15+/t8-,11-,25?/m0/s1
• InChIKey: CZFWAJUBJJHLCS-ISMUFSKNSA-N
• XLogP: -1.39
• TPSA: 298.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?

The IUPAC name of (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (CID 172929304) is (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.

What is the SMILES notation for (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?

The canonical SMILES for (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1.

What is the InChIKey of (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?

The InChIKey is CZFWAJUBJJHLCS-ISMUFSKNSA-N. The full InChI is InChI=1S/C25H20N6O14S/c26-23-27-16(29-46-23)15(28-45-24(1-2-24)21(39)40)14(34)3-8-7-43-31(17(8)35)25(22(41)42)6-11(20(38)44-25)30-18(36)9-4-12(32)13(33)5-10(9)19(30)37/h4-5,8,11,32-33H,1-3,6-7H2,(H,39,40)(H,41,42)(H2,26,27,29)/b28-15+/t8-,11-,25?/m0/s1.

What are the key properties of (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?

(4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 660.53 g/mol, XLogP of -1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(4S)-4-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(1-carboxycyclopropyl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 172929304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).