S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate

C27H31ClN4O7S2 — CID 59578794

About S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate

S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate (PubChem CID 59578794) has the molecular formula C27H31ClN4O7S2 and a molecular weight of 623.15 g/mol. Its IUPAC name is S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate.

Molecular Properties

• Compound Name: S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate
• PubChem CID: 59578794
• Molecular Formula: C27H31ClN4O7S2
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.13
• IUPAC Name: S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate
• SMILES: C[C@H](N)C(=O)SCCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H31ClN4O7S2/c1-17(29)26(36)40-13-3-2-4-23(33)32(25(35)21-9-10-22(28)41-21)15-20-14-31(27(37)39-20)19-7-5-18(6-8-19)30-11-12-38-16-24(30)34/h5-10,17,20H,2-4,11-16,29H2,1H3/t17-,20+/m0/s1
• InChIKey: POQMTVCNLZMICS-FXAWDEMLSA-N
• XLogP: 3.54
• TPSA: 139.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate?

The IUPAC name of S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate (CID 59578794) is S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate.

What is the SMILES notation for S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate?

The canonical SMILES for S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate is C[C@H](N)C(=O)SCCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1.

What is the InChIKey of S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate?

The InChIKey is POQMTVCNLZMICS-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H31ClN4O7S2/c1-17(29)26(36)40-13-3-2-4-23(33)32(25(35)21-9-10-22(28)41-21)15-20-14-31(27(37)39-20)19-7-5-18(6-8-19)30-11-12-38-16-24(30)34/h5-10,17,20H,2-4,11-16,29H2,1H3/t17-,20+/m0/s1.

What are the key properties of S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate?

S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate has a molecular weight of 623.15 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl] (2S)-2-aminopropanethioate is sourced from PubChem (CID 59578794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).