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

C29H31FN4O7S — CID 122576965

IUPACS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C29H31FN4O7S/c1-3-23-27(38)34-24(14-18-7-10-20(36)11-8-18)29(40)41-21(6-4-5-13-42-17(2)35)15-25(37)31-16-19-9-12-22(30)26(32-19)28(39)33-23/h3-4,6-12,21,24,36H,5,13-16H2,1-2H3,(H,31,37)(H,33,39)(H,34,38)/b6-4+,23-3-/t21-,24+/m1/s1
InChIKeyGPCGPCCRFZSWOF-DONOEDMDSA-N
MW598.65 g/mol
LogP2.45
Rot. Bonds6

About S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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 122576965) has the molecular formula C29H31FN4O7S and a molecular weight of 598.65 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
PubChem CID122576965
Molecular FormulaC29H31FN4O7S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C29H31FN4O7S/c1-3-23-27(38)34-24(14-18-7-10-20(36)11-8-18)29(40)41-21(6-4-5-13-42-17(2)35)15-25(37)31-16-19-9-12-22(30)26(32-19)28(39)33-23/h3-4,6-12,21,24,36H,5,13-16H2,1-2H3,(H,31,37)(H,33,39)(H,34,38)/b6-4+,23-3-/t21-,24+/m1/s1
InChIKeyGPCGPCCRFZSWOF-DONOEDMDSA-N
XLogP2.45
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 52.45
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (CID 122576965) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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 GPCGPCCRFZSWOF-DONOEDMDSA-N. The full InChI is InChI=1S/C29H31FN4O7S/c1-3-23-27(38)34-24(14-18-7-10-20(36)11-8-18)29(40)41-21(6-4-5-13-42-17(2)35)15-25(37)31-16-19-9-12-22(30)26(32-19)28(39)33-23/h3-4,6-12,21,24,36H,5,13-16H2,1-2H3,(H,31,37)(H,33,39)(H,34,38)/b6-4+,23-3-/t21-,24+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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 598.65 g/mol, XLogP of 2.45, 6 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)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-2,5,8,12-tetraoxo-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 122576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).