S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate

C26H33FN4O6S — CID 73387453

IUPACS-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(F)cc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C26H33FN4O6S/c1-14(2)22-25(35)31-23(15(3)4)26(36)37-19(8-6-7-9-38-16(5)32)12-21(33)28-13-18-10-17(27)11-20(29-18)24(34)30-22/h6,8,10-11,15,19,23H,7,9,12-13H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/b8-6+/t19-,23+/m1/s1
InChIKeyRSWHVTRFUKKZET-SCOJYPESSA-N
MW548.64 g/mol
LogP2.54
Rot. Bonds5

About S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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 73387453) has the molecular formula C26H33FN4O6S and a molecular weight of 548.64 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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 NameS-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
PubChem CID73387453
Molecular FormulaC26H33FN4O6S
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC NameS-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(F)cc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C26H33FN4O6S/c1-14(2)22-25(35)31-23(15(3)4)26(36)37-19(8-6-7-9-38-16(5)32)12-21(33)28-13-18-10-17(27)11-20(29-18)24(34)30-22/h6,8,10-11,15,19,23H,7,9,12-13H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/b8-6+/t19-,23+/m1/s1
InChIKeyRSWHVTRFUKKZET-SCOJYPESSA-N
XLogP2.54
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (CID 73387453) is S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate is CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(F)cc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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 RSWHVTRFUKKZET-SCOJYPESSA-N. The full InChI is InChI=1S/C26H33FN4O6S/c1-14(2)22-25(35)31-23(15(3)4)26(36)37-19(8-6-7-9-38-16(5)32)12-21(33)28-13-18-10-17(27)11-20(29-18)24(34)30-22/h6,8,10-11,15,19,23H,7,9,12-13H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/b8-6+/t19-,23+/m1/s1.
What are the key properties of S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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 548.64 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-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 73387453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).