(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;2,3-dimethyloctane;propane

C37H59N3OS — CID 156716794

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;2,3-dimethyloctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CCC.CCCC.CCCCCC(C)C(C)C
InChIInChI=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;1-5-6-7-8-10(4)9(2)3;1-3-4-2;1-3-2/h5-11,22,24H,1,3H2,2,4H3;9-10H,5-8H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3/b7-6-,15-14+;;;
InChIKeyOOSIBRWJVBHFPR-YLSZKKRKSA-N
MW593.97 g/mol
LogP10.89
Rot. Bonds10

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;2,3-dimethyloctane;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;2,3-dimethyloctane;propane (PubChem CID 156716794) 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;2,3-dimethyloctane;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;2,3-dimethyloctane;propane
PubChem CID156716794
Molecular FormulaC37H59N3OS
Molecular Weight593.97 g/mol
Exact Mass593.44
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;2,3-dimethyloctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CCC.CCCC.CCCCCC(C)C(C)C
InChIInChI=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;1-5-6-7-8-10(4)9(2)3;1-3-4-2;1-3-2/h5-11,22,24H,1,3H2,2,4H3;9-10H,5-8H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3/b7-6-,15-14+;;;
InChIKeyOOSIBRWJVBHFPR-YLSZKKRKSA-N
XLogP10.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.97
LogP ≤ 510.89
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'}

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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;2,3-dimethyloctane;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;2,3-dimethyloctane;propane (CID 156716794) 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;2,3-dimethyloctane;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;2,3-dimethyloctane;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;2,3-dimethyloctane;propane is C=C/C=C\c1c(-c2csc(-c3c/c(=C(/C)O)cnc3=C)n2)c[nH]c1C.CCC.CCCC.CCCCCC(C)C(C)C.
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;2,3-dimethyloctane;propane?
The InChIKey is OOSIBRWJVBHFPR-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;1-5-6-7-8-10(4)9(2)3;1-3-4-2;1-3-2/h5-11,22,24H,1,3H2,2,4H3;9-10H,5-8H2,1-4H3;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;2,3-dimethyloctane;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;2,3-dimethyloctane;propane has a molecular weight of 593.97 g/mol, XLogP of 10.89, 10 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;2,3-dimethyloctane;propane is sourced from PubChem (CID 156716794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).