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

C29H33FN4O6S — CID 138486045

IUPACS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H33FN4O6S/c1-3-23-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-21(11-7-8-14-41-18(2)35)16-25(36)31-17-20-12-13-22(30)26(32-20)28(38)33-23/h3-7,9-13,21,24,29,39H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,23-3-/t21-,24+,29?/m1/s1
InChIKeySVBWJOWKLOIJCS-TVHOFSFZSA-N
MW584.67 g/mol
LogP2.53
Rot. Bonds6

About S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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 138486045) has the molecular formula C29H33FN4O6S and a molecular weight of 584.67 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
PubChem CID138486045
Molecular FormulaC29H33FN4O6S
Molecular Weight584.67 g/mol
Exact Mass584.21
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H33FN4O6S/c1-3-23-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-21(11-7-8-14-41-18(2)35)16-25(36)31-17-20-12-13-22(30)26(32-20)28(38)33-23/h3-7,9-13,21,24,29,39H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,23-3-/t21-,24+,29?/m1/s1
InChIKeySVBWJOWKLOIJCS-TVHOFSFZSA-N
XLogP2.53
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.53
H-Bond Donors ≤ 54
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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (CID 138486045) is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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 SVBWJOWKLOIJCS-TVHOFSFZSA-N. The full InChI is InChI=1S/C29H33FN4O6S/c1-3-23-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-21(11-7-8-14-41-18(2)35)16-25(36)31-17-20-12-13-22(30)26(32-20)28(38)33-23/h3-7,9-13,21,24,29,39H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,23-3-/t21-,24+,29?/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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 584.67 g/mol, XLogP of 2.53, 6 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)-7-benzyl-4-ethylidene-18-fluoro-8-hydroxy-2,5,12-trioxo-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 138486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).