(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide

C32H42FN3O3S — CID 163390825

IUPAC(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(\C=C\CCC)C(=O)Nc1nnc(OCC(/C=C\C(C)=C/C)=C(C)C)s1
InChIInChI=1S/C32H42FN3O3S/c1-10-13-15-16-26(27(20-22(4)5)29(33)28(38-9)17-14-11-2)30(37)34-31-35-36-32(40-31)39-21-25(23(6)7)19-18-24(8)12-3/h11-12,14-20H,2,10,13,21H2,1,3-9H3,(H,34,35,37)/b16-15+,17-14-,19-18-,24-12-,27-26-,29-28+
InChIKeyRFMQEUFHHZIDCZ-ZCDYCYPKSA-N
MW567.77 g/mol
LogP8.90
Rot. Bonds15

About (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide

(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide (PubChem CID 163390825) has the molecular formula C32H42FN3O3S and a molecular weight of 567.77 g/mol. Its IUPAC name is (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide
PubChem CID163390825
Molecular FormulaC32H42FN3O3S
Molecular Weight567.77 g/mol
Exact Mass567.29
IUPAC Name(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(\C=C\CCC)C(=O)Nc1nnc(OCC(/C=C\C(C)=C/C)=C(C)C)s1
InChIInChI=1S/C32H42FN3O3S/c1-10-13-15-16-26(27(20-22(4)5)29(33)28(38-9)17-14-11-2)30(37)34-31-35-36-32(40-31)39-21-25(23(6)7)19-18-24(8)12-3/h11-12,14-20H,2,10,13,21H2,1,3-9H3,(H,34,35,37)/b16-15+,17-14-,19-18-,24-12-,27-26-,29-28+
InChIKeyRFMQEUFHHZIDCZ-ZCDYCYPKSA-N
XLogP8.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-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)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide?
The IUPAC name of (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide (CID 163390825) is (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-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\CCC)C(=O)Nc1nnc(OCC(/C=C\C(C)=C/C)=C(C)C)s1.
What is the InChIKey of (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide?
The InChIKey is RFMQEUFHHZIDCZ-ZCDYCYPKSA-N. The full InChI is InChI=1S/C32H42FN3O3S/c1-10-13-15-16-26(27(20-22(4)5)29(33)28(38-9)17-14-11-2)30(37)34-31-35-36-32(40-31)39-21-25(23(6)7)19-18-24(8)12-3/h11-12,14-20H,2,10,13,21H2,1,3-9H3,(H,34,35,37)/b16-15+,17-14-,19-18-,24-12-,27-26-,29-28+.
What are the key properties of (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide?
(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide has a molecular weight of 567.77 g/mol, XLogP of 8.90, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 163390825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).