(1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane

C37H59N3OS — CID 156716965

About (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane

(1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane (PubChem CID 156716965) has the molecular formula C37H59N3OS and a molecular weight of 593.97 g/mol. Its IUPAC name is (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane.

Molecular Properties

• Compound Name: (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane
• PubChem CID: 156716965
• Molecular Formula: C37H59N3OS
• Molecular Weight: 593.97 g/mol
• Exact Mass: 593.44
• IUPAC Name: (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane
• SMILES: C=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CCC.CCCC.CCCCCC(CC)CC
• InChI: InChI=1S/C20H19N3OS.C10H22.C4H10.C3H8/c1-5-6-7-16-12(2)22-10-18(16)19-11-25-20(23-19)17-8-15(14(4)24)9-21-13(17)3;1-4-7-8-9-10(5-2)6-3;1-3-4-2;1-3-2/h5-11,22,24H,1,3H2,2,4H3;10H,4-9H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3/b7-6-,15-14+
• InChIKey: FFPFQJFVRYZYEQ-YLSZKKRKSA-N
• XLogP: 11.03
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.97
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane?

The IUPAC name of (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane (CID 156716965) is (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane.

What is the SMILES notation for (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane?

The canonical SMILES for (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane is C=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CCC.CCCC.CCCCCC(CC)CC.

What is the InChIKey of (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane?

The InChIKey is FFPFQJFVRYZYEQ-YLSZKKRKSA-N. The full InChI is InChI=1S/C20H19N3OS.C10H22.C4H10.C3H8/c1-5-6-7-16-12(2)22-10-18(16)19-11-25-20(23-19)17-8-15(14(4)24)9-21-13(17)3;1-4-7-8-9-10(5-2)6-3;1-3-4-2;1-3-2/h5-11,22,24H,1,3H2,2,4H3;10H,4-9H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3/b7-6-,15-14+;;;.

What are the key properties of (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane?

(1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane has a molecular weight of 593.97 g/mol, XLogP of 11.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[5-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-6-methylidene-3-pyridinylidene]ethanol;butane;3-ethyloctane;propane is sourced from PubChem (CID 156716965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).