1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane

C31H49N3OS — CID 156716594

About 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane

1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane (PubChem CID 156716594) has the molecular formula C31H49N3OS and a molecular weight of 511.82 g/mol. Its IUPAC name is 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane.

Molecular Properties

• Compound Name: 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane
• PubChem CID: 156716594
• Molecular Formula: C31H49N3OS
• Molecular Weight: 511.82 g/mol
• Exact Mass: 511.36
• IUPAC Name: 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane
• SMILES: C=C/C=C\c1c(-c2csc(/C(=N/C(C)=C\C)C(C)CC)n2)c[nH]c1C.CCC.CCC1CCOCC1
• InChI: InChI=1S/C21H27N3S.C7H14O.C3H8/c1-7-10-11-17-16(6)22-12-18(17)19-13-25-21(24-19)20(14(4)8-2)23-15(5)9-3;1-2-7-3-5-8-6-4-7;1-3-2/h7,9-14,22H,1,8H2,2-6H3;7H,2-6H2,1H3;3H2,1-2H3/b11-10-,15-9-,23-20+
• InChIKey: QMHOZMNYRVBHSX-ALGOYNNUSA-N
• XLogP: 9.64
• TPSA: 50.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.82
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane?

The IUPAC name of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane (CID 156716594) is 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane.

What is the SMILES notation for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane?

The canonical SMILES for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane is C=C/C=C\c1c(-c2csc(/C(=N/C(C)=C\C)C(C)CC)n2)c[nH]c1C.CCC.CCC1CCOCC1.

What is the InChIKey of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane?

The InChIKey is QMHOZMNYRVBHSX-ALGOYNNUSA-N. The full InChI is InChI=1S/C21H27N3S.C7H14O.C3H8/c1-7-10-11-17-16(6)22-12-18(17)19-13-25-21(24-19)20(14(4)8-2)23-15(5)9-3;1-2-7-3-5-8-6-4-7;1-3-2/h7,9-14,22H,1,8H2,2-6H3;7H,2-6H2,1H3;3H2,1-2H3/b11-10-,15-9-,23-20+;;.

What are the key properties of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane?

1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane has a molecular weight of 511.82 g/mol, XLogP of 9.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(Z)-but-2-en-2-yl]-2-methylbutan-1-imine;4-ethyloxane;propane is sourced from PubChem (CID 156716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).