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

C19H23N3OS — CID 156716959

IUPAC4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane
SMILESC=C/C=C\c1c(-c2csc(-c3coc(C)n3)n2)c[nH]c1C.CCC
InChIInChI=1S/C16H15N3OS.C3H8/c1-4-5-6-12-10(2)17-7-13(12)15-9-21-16(19-15)14-8-20-11(3)18-14;1-3-2/h4-9,17H,1H2,2-3H3;3H2,1-2H3/b6-5-;
InChIKeyBSPBXDBYYGBVFY-YSMBQZINSA-N
MW341.48 g/mol
LogP6.03
Rot. Bonds4

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

4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane (PubChem CID 156716959) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane.

Molecular Properties

Compound Name4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane
PubChem CID156716959
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane
SMILESC=C/C=C\c1c(-c2csc(-c3coc(C)n3)n2)c[nH]c1C.CCC
InChIInChI=1S/C16H15N3OS.C3H8/c1-4-5-6-12-10(2)17-7-13(12)15-9-21-16(19-15)14-8-20-11(3)18-14;1-3-2/h4-9,17H,1H2,2-3H3;3H2,1-2H3/b6-5-;
InChIKeyBSPBXDBYYGBVFY-YSMBQZINSA-N
XLogP6.03
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclobutyl-4-[4-(5-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-1,3-oxazole
CID 167798788
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-5-methyl-1,3-oxazole
CID 156241676
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole;propane
CID 156716637
5-Methyl-4-[4-(7-methyl-1,6-dihydropyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1,3-oxazole
CID 156716994
2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;ethane
CID 158812614
2-propan-2-yl-1,3-oxazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole
CID 160636403
4,5-dimethyl-1,3-oxazole;3,4-dimethylpyridine;2,3-dimethyl-1H-pyrrole;4,5-dimethyl-1,3-thiazole
CID 161161922
(2-methyl-1,3-oxazol-4-yl)-[(2E)-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100579096
N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 122140523
4-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 155990353
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole
CID 156716638
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole
CID 156716960

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane?
The IUPAC name of 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane (CID 156716959) is 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane.
What is the SMILES notation for 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane?
The canonical SMILES for 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane is C=C/C=C\c1c(-c2csc(-c3coc(C)n3)n2)c[nH]c1C.CCC.
What is the InChIKey of 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane?
The InChIKey is BSPBXDBYYGBVFY-YSMBQZINSA-N. The full InChI is InChI=1S/C16H15N3OS.C3H8/c1-4-5-6-12-10(2)17-7-13(12)15-9-21-16(19-15)14-8-20-11(3)18-14;1-3-2/h4-9,17H,1H2,2-3H3;3H2,1-2H3/b6-5-;.
What are the key properties of 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane?
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane has a molecular weight of 341.48 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole;propane is sourced from PubChem (CID 156716959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).