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

C21H25N3OS — CID 156716697

IUPAC3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c(C)cc[nH]c3=O)n2)c[nH]c1C.CCC
InChIInChI=1S/C18H17N3OS.C3H8/c1-4-5-6-13-12(3)20-9-14(13)15-10-23-18(21-15)16-11(2)7-8-19-17(16)22;1-3-2/h4-10,20H,1H2,2-3H3,(H,19,22);3H2,1-2H3/b6-5-;
InChIKeyASMQLXLPZZXGGX-YSMBQZINSA-N
MW367.52 g/mol
LogP5.73
Rot. Bonds4

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

3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane (PubChem CID 156716697) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane.

Molecular Properties

Compound Name3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane
PubChem CID156716697
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane
SMILESC=C/C=C\c1c(-c2csc(-c3c(C)cc[nH]c3=O)n2)c[nH]c1C.CCC
InChIInChI=1S/C18H17N3OS.C3H8/c1-4-5-6-13-12(3)20-9-14(13)15-10-23-18(21-15)16-11(2)7-8-19-17(16)22;1-3-2/h4-10,20H,1H2,2-3H3,(H,19,22);3H2,1-2H3/b6-5-;
InChIKeyASMQLXLPZZXGGX-YSMBQZINSA-N
XLogP5.73
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane?
The IUPAC name of 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane (CID 156716697) is 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane.
What is the SMILES notation for 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane?
The canonical SMILES for 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane is C=C/C=C\c1c(-c2csc(-c3c(C)cc[nH]c3=O)n2)c[nH]c1C.CCC.
What is the InChIKey of 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane?
The InChIKey is ASMQLXLPZZXGGX-YSMBQZINSA-N. The full InChI is InChI=1S/C18H17N3OS.C3H8/c1-4-5-6-13-12(3)20-9-14(13)15-10-23-18(21-15)16-11(2)7-8-19-17(16)22;1-3-2/h4-10,20H,1H2,2-3H3,(H,19,22);3H2,1-2H3/b6-5-;.
What are the key properties of 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane?
3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane has a molecular weight of 367.52 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-4-methyl-1H-pyridin-2-one;propane is sourced from PubChem (CID 156716697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).