S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate

C25H34N4O6S — CID 144798015

About S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (PubChem CID 144798015) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
• PubChem CID: 144798015
• Molecular Formula: C25H34N4O6S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
• SMILES: C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C25H34N4O6S/c1-5-19-23(32)29-22(15(2)3)25(34)35-18(10-6-7-12-36-16(4)30)13-21(31)26-14-17-9-8-11-20(27-17)24(33)28-19/h5-6,8-11,15,18,22,25,34H,7,12-14H2,1-4H3,(H,26,31)(H,28,33)(H,29,32)/b10-6+,19-5-/t18-,22+,25?/m1/s1
• InChIKey: XLCTVULQYRWTGD-ZCFMAGFDSA-N
• XLogP: 1.81
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?

The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (CID 144798015) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate.

What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?

The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate is C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(O)[C@H](C(C)C)NC1=O.

What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?

The InChIKey is XLCTVULQYRWTGD-ZCFMAGFDSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-5-19-23(32)29-22(15(2)3)25(34)35-18(10-6-7-12-36-16(4)30)13-21(31)26-14-17-9-8-11-20(27-17)24(33)28-19/h5-6,8-11,15,18,22,25,34H,7,12-14H2,1-4H3,(H,26,31)(H,28,33)(H,29,32)/b10-6+,19-5-/t18-,22+,25?/m1/s1.

What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate has a molecular weight of 518.64 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 144798015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).