(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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

C26H20ClN5O14S — CID 172929395

About (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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 172929395) has the molecular formula C26H20ClN5O14S and a molecular weight of 693.99 g/mol. Its IUPAC name is (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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: 172929395
• Molecular Formula: C26H20ClN5O14S
• Molecular Weight: 693.99 g/mol
• Exact Mass: 693.04
• IUPAC Name: (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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)c(Cl)s1
• InChI: InChI=1S/C26H20ClN5O14S/c27-17-16(29-24(28)47-17)15(30-46-25(1-2-25)22(40)41)14(35)3-8-7-44-32(18(8)36)26(23(42)43)6-11(21(39)45-26)31-19(37)9-4-12(33)13(34)5-10(9)20(31)38/h4-5,8,11,33-34H,1-3,6-7H2,(H2,28,29)(H,40,41)(H,42,43)/b30-15+/t8-,11-,26?/m0/s1
• InChIKey: YRGAWYMNEJLIFQ-KNBZHAEWSA-N
• XLogP: -0.13
• TPSA: 285.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.99
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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 172929395) is (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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)c(Cl)s1.

What is the InChIKey of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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 YRGAWYMNEJLIFQ-KNBZHAEWSA-N. The full InChI is InChI=1S/C26H20ClN5O14S/c27-17-16(29-24(28)47-17)15(30-46-25(1-2-25)22(40)41)14(35)3-8-7-44-32(18(8)36)26(23(42)43)6-11(21(39)45-26)31-19(37)9-4-12(33)13(34)5-10(9)20(31)38/h4-5,8,11,33-34H,1-3,6-7H2,(H2,28,29)(H,40,41)(H,42,43)/b30-15+/t8-,11-,26?/m0/s1.

What are the key properties of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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-(2-amino-5-chloro-1,3-thiazol-4-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 693.99 g/mol, XLogP of -0.13, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-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 172929395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).