(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;ethane;2-methylbutane;3-methyloctane;propane

C43H75N3OS — CID 156716787

IUPAC(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;ethane;2-methylbutane;3-methyloctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CC.CCC.CCC(C)C.CCCC.CCCCCC(C)CC
InChIInChI=1S/C20H19N3OS.C9H20.C5H12.C4H10.C3H8.C2H6/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;1-4-6-7-8-9(3)5-2;1-4-5(2)3;1-3-4-2;1-3-2;1-2/h5-11,22,24H,1,3H2,2,4H3;9H,4-8H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b7-6-,15-14+;;;;;
InChIKeyVTMHYITXNNPZOI-KPILBHIVSA-N
MW682.16 g/mol
LogP13.72
Rot. Bonds11

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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;propane (PubChem CID 156716787) has the molecular formula C43H75N3OS and a molecular weight of 682.16 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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;propane
PubChem CID156716787
Molecular FormulaC43H75N3OS
Molecular Weight682.16 g/mol
Exact Mass681.56
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;ethane;2-methylbutane;3-methyloctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CC.CCC.CCC(C)C.CCCC.CCCCCC(C)CC
InChIInChI=1S/C20H19N3OS.C9H20.C5H12.C4H10.C3H8.C2H6/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;1-4-6-7-8-9(3)5-2;1-4-5(2)3;1-3-4-2;1-3-2;1-2/h5-11,22,24H,1,3H2,2,4H3;9H,4-8H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b7-6-,15-14+;;;;;
InChIKeyVTMHYITXNNPZOI-KPILBHIVSA-N
XLogP13.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 513.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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;ethane;2-methylbutane;3-methyloctane;propane with MolForge

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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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;propane (CID 156716787) 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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;propane is C=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CC.CCC.CCC(C)C.CCCC.CCCCCC(C)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;ethane;2-methylbutane;3-methyloctane;propane?
The InChIKey is VTMHYITXNNPZOI-KPILBHIVSA-N. The full InChI is InChI=1S/C20H19N3OS.C9H20.C5H12.C4H10.C3H8.C2H6/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;1-4-6-7-8-9(3)5-2;1-4-5(2)3;1-3-4-2;1-3-2;1-2/h5-11,22,24H,1,3H2,2,4H3;9H,4-8H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;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;ethane;2-methylbutane;3-methyloctane;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;ethane;2-methylbutane;3-methyloctane;propane has a molecular weight of 682.16 g/mol, XLogP of 13.72, 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;ethane;2-methylbutane;3-methyloctane;propane is sourced from PubChem (CID 156716787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).