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

C18H17N3OS — CID 156716638

IUPAC4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole
SMILESC=C/C=C\c1c(-c2csc(-c3coc(C4CC4)n3)n2)c[nH]c1C
InChIInChI=1S/C18H17N3OS/c1-3-4-5-13-11(2)19-8-14(13)16-10-23-18(21-16)15-9-22-17(20-15)12-6-7-12/h3-5,8-10,12,19H,1,6-7H2,2H3/b5-4-
InChIKeyXVGIVAUOZMXKQE-PLNGDYQASA-N
MW323.42 g/mol
LogP5.18
Rot. Bonds5

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

4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole (PubChem CID 156716638) has the molecular formula C18H17N3OS and a molecular weight of 323.42 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-cyclopropyl-1,3-oxazole.

Molecular Properties

Compound Name4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole
PubChem CID156716638
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole
SMILESC=C/C=C\c1c(-c2csc(-c3coc(C4CC4)n3)n2)c[nH]c1C
InChIInChI=1S/C18H17N3OS/c1-3-4-5-13-11(2)19-8-14(13)16-10-23-18(21-16)15-9-22-17(20-15)12-6-7-12/h3-5,8-10,12,19H,1,6-7H2,2H3/b5-4-
InChIKeyXVGIVAUOZMXKQE-PLNGDYQASA-N
XLogP5.18
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-cyclopropyl-1,3-oxazole?
The IUPAC name of 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) is 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole.
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-cyclopropyl-1,3-oxazole?
The canonical SMILES for 4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole is C=C/C=C\c1c(-c2csc(-c3coc(C4CC4)n3)n2)c[nH]c1C.
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-cyclopropyl-1,3-oxazole?
The InChIKey is XVGIVAUOZMXKQE-PLNGDYQASA-N. The full InChI is InChI=1S/C18H17N3OS/c1-3-4-5-13-11(2)19-8-14(13)16-10-23-18(21-16)15-9-22-17(20-15)12-6-7-12/h3-5,8-10,12,19H,1,6-7H2,2H3/b5-4-.
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-cyclopropyl-1,3-oxazole?
4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-cyclopropyl-1,3-oxazole has a molecular weight of 323.42 g/mol, XLogP of 5.18, 5 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-cyclopropyl-1,3-oxazole is sourced from PubChem (CID 156716638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).