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

C21H26F2N4S — CID 156716758

IUPAC4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane
SMILESC=C/C=C\c1c(-c2csc(-c3nccn3CC(C)(F)F)n2)c[nH]c1C.CCC
InChIInChI=1S/C18H18F2N4S.C3H8/c1-4-5-6-13-12(2)22-9-14(13)15-10-25-17(23-15)16-21-7-8-24(16)11-18(3,19)20;1-3-2/h4-10,22H,1,11H2,2-3H3;3H2,1-2H3/b6-5-;
InChIKeyJKLVODKWIAFJKC-YSMBQZINSA-N
MW404.53 g/mol
LogP6.58
Rot. Bonds6

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

4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane (PubChem CID 156716758) has the molecular formula C21H26F2N4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane.

Molecular Properties

Compound Name4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane
PubChem CID156716758
Molecular FormulaC21H26F2N4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane
SMILESC=C/C=C\c1c(-c2csc(-c3nccn3CC(C)(F)F)n2)c[nH]c1C.CCC
InChIInChI=1S/C18H18F2N4S.C3H8/c1-4-5-6-13-12(2)22-9-14(13)15-10-25-17(23-15)16-21-7-8-24(16)11-18(3,19)20;1-3-2/h4-10,22H,1,11H2,2-3H3;3H2,1-2H3/b6-5-;
InChIKeyJKLVODKWIAFJKC-YSMBQZINSA-N
XLogP6.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.58
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-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane?
The IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane (CID 156716758) is 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane.
What is the SMILES notation for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane?
The canonical SMILES for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane is C=C/C=C\c1c(-c2csc(-c3nccn3CC(C)(F)F)n2)c[nH]c1C.CCC.
What is the InChIKey of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane?
The InChIKey is JKLVODKWIAFJKC-YSMBQZINSA-N. The full InChI is InChI=1S/C18H18F2N4S.C3H8/c1-4-5-6-13-12(2)22-9-14(13)15-10-25-17(23-15)16-21-7-8-24(16)11-18(3,19)20;1-3-2/h4-10,22H,1,11H2,2-3H3;3H2,1-2H3/b6-5-;.
What are the key properties of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane?
4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane has a molecular weight of 404.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-[1-(2,2-difluoropropyl)imidazol-2-yl]-1,3-thiazole;propane is sourced from PubChem (CID 156716758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).