(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile

C17H11BrN4OS — CID 171409056

IUPAC(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cnc(-c2ccc(-c3ccc(Br)n3CC)o2)s1
InChIInChI=1S/C17H11BrN4OS/c1-3-22-13(4-7-16(22)18)14-5-6-15(23-14)17-21-10-12(24-17)8-11(9-19)20-2/h4-8,10H,3H2,1H3/b11-8-
InChIKeyQWWWMIWMTVCSQQ-FLIBITNWSA-N
MW399.27 g/mol
LogP5.44
Rot. Bonds4

About (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 171409056) has the molecular formula C17H11BrN4OS and a molecular weight of 399.27 g/mol. Its IUPAC name is (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile
PubChem CID171409056
Molecular FormulaC17H11BrN4OS
Molecular Weight399.27 g/mol
Exact Mass397.98
IUPAC Name(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cnc(-c2ccc(-c3ccc(Br)n3CC)o2)s1
InChIInChI=1S/C17H11BrN4OS/c1-3-22-13(4-7-16(22)18)14-5-6-15(23-14)17-21-10-12(24-17)8-11(9-19)20-2/h4-8,10H,3H2,1H3/b11-8-
InChIKeyQWWWMIWMTVCSQQ-FLIBITNWSA-N
XLogP5.44
TPSA59.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile (CID 171409056) is (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cnc(-c2ccc(-c3ccc(Br)n3CC)o2)s1.
What is the InChIKey of (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is QWWWMIWMTVCSQQ-FLIBITNWSA-N. The full InChI is InChI=1S/C17H11BrN4OS/c1-3-22-13(4-7-16(22)18)14-5-6-15(23-14)17-21-10-12(24-17)8-11(9-19)20-2/h4-8,10H,3H2,1H3/b11-8-.
What are the key properties of (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 399.27 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 171409056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).