[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate

C29H37NO2S — CID 73354445

IUPAC[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO2S/c1-4-13-26(32-29(31)24-15-10-8-11-16-24)19-18-22(2)14-9-6-5-7-12-17-25-21-33-28(30-25)27-20-23(27)3/h4,6,8-12,14-17,23,25-27H,1,5,7,13,18-21H2,2-3H3/b9-6+,17-12-,22-14+/t23-,25+,26-,27+/m0/s1
InChIKeyWHWBXBQXGSMKPN-CHGSQCMHSA-N
MW463.69 g/mol
LogP7.58
Rot. Bonds13

About [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate

[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate (PubChem CID 73354445) has the molecular formula C29H37NO2S and a molecular weight of 463.69 g/mol. Its IUPAC name is [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate
PubChem CID73354445
Molecular FormulaC29H37NO2S
Molecular Weight463.69 g/mol
Exact Mass463.25
IUPAC Name[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO2S/c1-4-13-26(32-29(31)24-15-10-8-11-16-24)19-18-22(2)14-9-6-5-7-12-17-25-21-33-28(30-25)27-20-23(27)3/h4,6,8-12,14-17,23,25-27H,1,5,7,13,18-21H2,2-3H3/b9-6+,17-12-,22-14+/t23-,25+,26-,27+/m0/s1
InChIKeyWHWBXBQXGSMKPN-CHGSQCMHSA-N
XLogP7.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate?
The IUPAC name of [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate (CID 73354445) is [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate.
What is the SMILES notation for [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate?
The canonical SMILES for [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate is C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC(=O)c1ccccc1.
What is the InChIKey of [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate?
The InChIKey is WHWBXBQXGSMKPN-CHGSQCMHSA-N. The full InChI is InChI=1S/C29H37NO2S/c1-4-13-26(32-29(31)24-15-10-8-11-16-24)19-18-22(2)14-9-6-5-7-12-17-25-21-33-28(30-25)27-20-23(27)3/h4,6,8-12,14-17,23,25-27H,1,5,7,13,18-21H2,2-3H3/b9-6+,17-12-,22-14+/t23-,25+,26-,27+/m0/s1.
What are the key properties of [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate?
[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate has a molecular weight of 463.69 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate is sourced from PubChem (CID 73354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).