(E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide

C28H37N5O4S — CID 163390960

About (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide

(E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide (PubChem CID 163390960) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide.

Molecular Properties

• Compound Name: (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide
• PubChem CID: 163390960
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide
• SMILES: C/C=C(CO)\N=C\CCOc1nnc(NC(=O)C(/C=C/CCC)=C(/C=C(C)C)c2cc(C)ncc2OC)s1
• InChI: InChI=1S/C28H37N5O4S/c1-7-9-10-12-22(23(15-19(3)4)24-16-20(5)30-17-25(24)36-6)26(35)31-27-32-33-28(38-27)37-14-11-13-29-21(8-2)18-34/h8,10,12-13,15-17,34H,7,9,11,14,18H2,1-6H3,(H,31,32,35)/b12-10+,21-8-,23-22-,29-13+
• InChIKey: WDWUHJZCFCOUGT-DUKXIZRMSA-N
• XLogP: 5.70
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide?

The IUPAC name of (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide (CID 163390960) is (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide.

What is the SMILES notation for (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide?

The canonical SMILES for (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide is C/C=C(CO)\N=C\CCOc1nnc(NC(=O)C(/C=C/CCC)=C(/C=C(C)C)c2cc(C)ncc2OC)s1.

What is the InChIKey of (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide?

The InChIKey is WDWUHJZCFCOUGT-DUKXIZRMSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-7-9-10-12-22(23(15-19(3)4)24-16-20(5)30-17-25(24)36-6)26(35)31-27-32-33-28(38-27)37-14-11-13-29-21(8-2)18-34/h8,10,12-13,15-17,34H,7,9,11,14,18H2,1-6H3,(H,31,32,35)/b12-10+,21-8-,23-22-,29-13+.

What are the key properties of (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide?

(E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide has a molecular weight of 539.70 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2Z)-N-[5-[3-[(Z)-1-hydroxybut-2-en-2-yl]iminopropoxy]-1,3,4-thiadiazol-2-yl]-2-[1-(5-methoxy-2-methyl-4-pyridinyl)-3-methylbut-2-enylidene]hept-3-enamide is sourced from PubChem (CID 163390960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).