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;4,4-difluorooctane;propane

C30H41F2N3O2S — CID 156716993

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;4,4-difluorooctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCC(F)(F)CCC
InChIInChI=1S/C19H17N3O2S.C8H16F2.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;1-3-5-7-8(9,10)6-4-2;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);3-7H2,1-2H3;3H2,1-2H3/b6-5-;;
InChIKeySRJKUJPAAJNNHR-XNOMRPDFSA-N
MW545.74 g/mol
LogP9.23
Rot. Bonds10

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;4,4-difluorooctane;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;4,4-difluorooctane;propane (PubChem CID 156716993) has the molecular formula C30H41F2N3O2S and a molecular weight of 545.74 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;4,4-difluorooctane;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;4,4-difluorooctane;propane
PubChem CID156716993
Molecular FormulaC30H41F2N3O2S
Molecular Weight545.74 g/mol
Exact Mass545.29
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;4,4-difluorooctane;propane
SMILESC=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCC(F)(F)CCC
InChIInChI=1S/C19H17N3O2S.C8H16F2.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;1-3-5-7-8(9,10)6-4-2;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);3-7H2,1-2H3;3H2,1-2H3/b6-5-;;
InChIKeySRJKUJPAAJNNHR-XNOMRPDFSA-N
XLogP9.23
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 59.23
H-Bond Donors ≤ 52
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 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;4,4-difluorooctane;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;4,4-difluorooctane;propane (CID 156716993) 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;4,4-difluorooctane;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;4,4-difluorooctane;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;4,4-difluorooctane;propane is C=C/C=C\c1c(-c2csc(-c3cc(C(C)=O)c[nH]c3=O)n2)c[nH]c1C.CCC.CCCCC(F)(F)CCC.
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;4,4-difluorooctane;propane?
The InChIKey is SRJKUJPAAJNNHR-XNOMRPDFSA-N. The full InChI is InChI=1S/C19H17N3O2S.C8H16F2.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;1-3-5-7-8(9,10)6-4-2;1-3-2/h4-10,20H,1H2,2-3H3,(H,21,24);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;4,4-difluorooctane;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;4,4-difluorooctane;propane has a molecular weight of 545.74 g/mol, XLogP of 9.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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;4,4-difluorooctane;propane is sourced from PubChem (CID 156716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).