(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide

C30H38FN3O4S — CID 163390784

IUPAC(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(\C=C\CC)C(=O)Nc1nnc(OCC/C=C\C(=C/C)C2(O)CC2)s1
InChIInChI=1S/C30H38FN3O4S/c1-7-10-15-23(24(20-21(4)5)26(31)25(37-6)16-11-8-2)27(35)32-28-33-34-29(39-28)38-19-13-12-14-22(9-3)30(36)17-18-30/h8-12,14-16,20,36H,2,7,13,17-19H2,1,3-6H3,(H,32,33,35)/b14-12-,15-10+,16-11-,22-9+,24-23-,26-25+
InChIKeyHSDMUXDORFGRAI-RNVHQKPQSA-N
MW555.72 g/mol
LogP7.07
Rot. Bonds15

About (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide

(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide (PubChem CID 163390784) has the molecular formula C30H38FN3O4S and a molecular weight of 555.72 g/mol. Its IUPAC name is (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide
PubChem CID163390784
Molecular FormulaC30H38FN3O4S
Molecular Weight555.72 g/mol
Exact Mass555.26
IUPAC Name(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(\C=C\CC)C(=O)Nc1nnc(OCC/C=C\C(=C/C)C2(O)CC2)s1
InChIInChI=1S/C30H38FN3O4S/c1-7-10-15-23(24(20-21(4)5)26(31)25(37-6)16-11-8-2)27(35)32-28-33-34-29(39-28)38-19-13-12-14-22(9-3)30(36)17-18-30/h8-12,14-16,20,36H,2,7,13,17-19H2,1,3-6H3,(H,32,33,35)/b14-12-,15-10+,16-11-,22-9+,24-23-,26-25+
InChIKeyHSDMUXDORFGRAI-RNVHQKPQSA-N
XLogP7.07
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide (CID 163390784) is (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide is C=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(\C=C\CC)C(=O)Nc1nnc(OCC/C=C\C(=C/C)C2(O)CC2)s1.
What is the InChIKey of (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide?
The InChIKey is HSDMUXDORFGRAI-RNVHQKPQSA-N. The full InChI is InChI=1S/C30H38FN3O4S/c1-7-10-15-23(24(20-21(4)5)26(31)25(37-6)16-11-8-2)27(35)32-28-33-34-29(39-28)38-19-13-12-14-22(9-3)30(36)17-18-30/h8-12,14-16,20,36H,2,7,13,17-19H2,1,3-6H3,(H,32,33,35)/b14-12-,15-10+,16-11-,22-9+,24-23-,26-25+.
What are the key properties of (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide?
(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide has a molecular weight of 555.72 g/mol, XLogP of 7.07, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 163390784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).