S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate

C27H35FN4O6S — CID 73387268

IUPACS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate
SMILESC/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H35FN4O6S/c1-5-9-23(34)39-11-8-7-10-19-14-22(33)29-15-18-12-17(28)13-21(30-18)26(36)31-20(6-2)25(35)32-24(16(3)4)27(37)38-19/h6-7,10,12-13,16,19,24H,5,8-9,11,14-15H2,1-4H3,(H,29,33)(H,31,36)(H,32,35)/b10-7+,20-6-/t19-,24+/m1/s1
InChIKeyIXUICBHUSWZGTR-SNVPDBIFSA-N
MW562.66 g/mol
LogP2.93
Rot. Bonds7

About S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate (PubChem CID 73387268) has the molecular formula C27H35FN4O6S and a molecular weight of 562.66 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate
PubChem CID73387268
Molecular FormulaC27H35FN4O6S
Molecular Weight562.66 g/mol
Exact Mass562.23
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate
SMILESC/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C27H35FN4O6S/c1-5-9-23(34)39-11-8-7-10-19-14-22(33)29-15-18-12-17(28)13-21(30-18)26(36)31-20(6-2)25(35)32-24(16(3)4)27(37)38-19/h6-7,10,12-13,16,19,24H,5,8-9,11,14-15H2,1-4H3,(H,29,33)(H,31,36)(H,32,35)/b10-7+,20-6-/t19-,24+/m1/s1
InChIKeyIXUICBHUSWZGTR-SNVPDBIFSA-N
XLogP2.93
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 52.93
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-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate?
The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate (CID 73387268) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate.
What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate?
The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate is C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCC)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate?
The InChIKey is IXUICBHUSWZGTR-SNVPDBIFSA-N. The full InChI is InChI=1S/C27H35FN4O6S/c1-5-9-23(34)39-11-8-7-10-19-14-22(33)29-15-18-12-17(28)13-21(30-18)26(36)31-20(6-2)25(35)32-24(16(3)4)27(37)38-19/h6-7,10,12-13,16,19,24H,5,8-9,11,14-15H2,1-4H3,(H,29,33)(H,31,36)(H,32,35)/b10-7+,20-6-/t19-,24+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate?
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate has a molecular weight of 562.66 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 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-17-fluoro-2,5,8,12-tetraoxo-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] butanethioate is sourced from PubChem (CID 73387268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).