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

C24H31FN4O6S — CID 144797970

IUPACS-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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](CC)NC1O
InChIInChI=1S/C24H31FN4O6S/c1-4-18-22(32)29-19(5-2)24(34)35-16(8-6-7-11-36-14(3)30)12-20(31)26-13-15-9-10-17(25)21(27-15)23(33)28-18/h4,6,8-10,16,19,22,29,32H,5,7,11-13H2,1-3H3,(H,26,31)(H,28,33)/b8-6+,18-4-/t16-,19+,22?/m1/s1
InChIKeyVPDCOBDWWKIUAD-VYTYYQGPSA-N
MW522.60 g/mol
LogP1.70
Rot. Bonds5

About S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 144797970) has the molecular formula C24H31FN4O6S and a molecular weight of 522.60 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 CID144797970
Molecular FormulaC24H31FN4O6S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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](CC)NC1O
InChIInChI=1S/C24H31FN4O6S/c1-4-18-22(32)29-19(5-2)24(34)35-16(8-6-7-11-36-14(3)30)12-20(31)26-13-15-9-10-17(25)21(27-15)23(33)28-18/h4,6,8-10,16,19,22,29,32H,5,7,11-13H2,1-3H3,(H,26,31)(H,28,33)/b8-6+,18-4-/t16-,19+,22?/m1/s1
InChIKeyVPDCOBDWWKIUAD-VYTYYQGPSA-N
XLogP1.70
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 144797970) is S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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](CC)NC1O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 VPDCOBDWWKIUAD-VYTYYQGPSA-N. The full InChI is InChI=1S/C24H31FN4O6S/c1-4-18-22(32)29-19(5-2)24(34)35-16(8-6-7-11-36-14(3)30)12-20(31)26-13-15-9-10-17(25)21(27-15)23(33)28-18/h4,6,8-10,16,19,22,29,32H,5,7,11-13H2,1-3H3,(H,26,31)(H,28,33)/b8-6+,18-4-/t16-,19+,22?/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 522.60 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-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 144797970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).