(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide

C26H34N2O2S — CID 156717018

IUPAC(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide
SMILESC=C/C=C\C(=C(/C)CCC)\C(=C/C)c1csc(/C(=C/C(=CCC)C(=O)NC)C(C)=O)n1
InChIInChI=1S/C26H34N2O2S/c1-8-12-15-22(18(5)13-9-2)21(11-4)24-17-31-26(28-24)23(19(6)29)16-20(14-10-3)25(30)27-7/h8,11-12,14-17H,1,9-10,13H2,2-7H3,(H,27,30)/b15-12-,20-14?,21-11+,22-18-,23-16+
InChIKeyGYPGUEAHRWJLPC-SXUUIQPXSA-N
MW438.64 g/mol
LogP6.46
Rot. Bonds11

About (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide

(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide (PubChem CID 156717018) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide.

Molecular Properties

Compound Name(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide
PubChem CID156717018
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide
SMILESC=C/C=C\C(=C(/C)CCC)\C(=C/C)c1csc(/C(=C/C(=CCC)C(=O)NC)C(C)=O)n1
InChIInChI=1S/C26H34N2O2S/c1-8-12-15-22(18(5)13-9-2)21(11-4)24-17-31-26(28-24)23(19(6)29)16-20(14-10-3)25(30)27-7/h8,11-12,14-17H,1,9-10,13H2,2-7H3,(H,27,30)/b15-12-,20-14?,21-11+,22-18-,23-16+
InChIKeyGYPGUEAHRWJLPC-SXUUIQPXSA-N
XLogP6.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide?
The IUPAC name of (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide (CID 156717018) is (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide.
What is the SMILES notation for (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide?
The canonical SMILES for (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide is C=C/C=C\C(=C(/C)CCC)\C(=C/C)c1csc(/C(=C/C(=CCC)C(=O)NC)C(C)=O)n1.
What is the InChIKey of (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide?
The InChIKey is GYPGUEAHRWJLPC-SXUUIQPXSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-8-12-15-22(18(5)13-9-2)21(11-4)24-17-31-26(28-24)23(19(6)29)16-20(14-10-3)25(30)27-7/h8,11-12,14-17H,1,9-10,13H2,2-7H3,(H,27,30)/b15-12-,20-14?,21-11+,22-18-,23-16+.
What are the key properties of (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide?
(E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide has a molecular weight of 438.64 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-5-oxo-4-[4-[(2E,4Z,5Z)-4-pentan-2-ylideneocta-2,5,7-trien-3-yl]-1,3-thiazol-2-yl]-2-propylidenehex-3-enamide is sourced from PubChem (CID 156717018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).