5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane

C31H42F3N3O3S — CID 156716936

IUPAC5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCOC(CC)CC(F)(F)F
InChIInChI=1S/C19H17N3O2S.C9H17F3O.C3H8/c1-4-5-6-14-11(2)20-9-16(14)17-10-25-19(22-17)15-7-13(12(3)23)8-21-18(15)24;1-3-5-6-13-8(4-2)7-9(10,11)12;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);8H,3-7H2,1-2H3;3H2,1-2H3/b6-5-;;
InChIKeyGSMDGPFMTJNQFM-XNOMRPDFSA-N
MW593.76 g/mol
LogP9.15
Rot. Bonds11

About 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane

5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane (PubChem CID 156716936) has the molecular formula C31H42F3N3O3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane.

Molecular Properties

Compound Name5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane
PubChem CID156716936
Molecular FormulaC31H42F3N3O3S
Molecular Weight593.76 g/mol
Exact Mass593.29
IUPAC Name5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCOC(CC)CC(F)(F)F
InChIInChI=1S/C19H17N3O2S.C9H17F3O.C3H8/c1-4-5-6-14-11(2)20-9-16(14)17-10-25-19(22-17)15-7-13(12(3)23)8-21-18(15)24;1-3-5-6-13-8(4-2)7-9(10,11)12;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);8H,3-7H2,1-2H3;3H2,1-2H3/b6-5-;;
InChIKeyGSMDGPFMTJNQFM-XNOMRPDFSA-N
XLogP9.15
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane?
The IUPAC name of 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane (CID 156716936) is 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane.
What is the SMILES notation for 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane?
The canonical SMILES for 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane is C=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCOC(CC)CC(F)(F)F.
What is the InChIKey of 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane?
The InChIKey is GSMDGPFMTJNQFM-XNOMRPDFSA-N. The full InChI is InChI=1S/C19H17N3O2S.C9H17F3O.C3H8/c1-4-5-6-14-11(2)20-9-16(14)17-10-25-19(22-17)15-7-13(12(3)23)8-21-18(15)24;1-3-5-6-13-8(4-2)7-9(10,11)12;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);8H,3-7H2,1-2H3;3H2,1-2H3/b6-5-;;.
What are the key properties of 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane?
5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane has a molecular weight of 593.76 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;3-butoxy-1,1,1-trifluoropentane;propane is sourced from PubChem (CID 156716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).