(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole

C13H18BrNS — CID 167073555

IUPAC(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole
SMILESC/C=C(\CC)c1nc(=C/CC)/c(=C\CBr)s1
InChIInChI=1S/C13H18BrNS/c1-4-7-11-12(8-9-14)16-13(15-11)10(5-2)6-3/h5,7-8H,4,6,9H2,1-3H3/b10-5+,11-7+,12-8+
InChIKeyICOWZINPWYGHJB-PDQBKZBTSA-N
MW300.27 g/mol
LogP3.32
Rot. Bonds4

About (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole

(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole (PubChem CID 167073555) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole.

Molecular Properties

Compound Name(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole
PubChem CID167073555
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole
SMILESC/C=C(\CC)c1nc(=C/CC)/c(=C\CBr)s1
InChIInChI=1S/C13H18BrNS/c1-4-7-11-12(8-9-14)16-13(15-11)10(5-2)6-3/h5,7-8H,4,6,9H2,1-3H3/b10-5+,11-7+,12-8+
InChIKeyICOWZINPWYGHJB-PDQBKZBTSA-N
XLogP3.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole?
The IUPAC name of (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole (CID 167073555) is (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole.
What is the SMILES notation for (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole?
The canonical SMILES for (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole is C/C=C(\CC)c1nc(=C/CC)/c(=C\CBr)s1.
What is the InChIKey of (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole?
The InChIKey is ICOWZINPWYGHJB-PDQBKZBTSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-4-7-11-12(8-9-14)16-13(15-11)10(5-2)6-3/h5,7-8H,4,6,9H2,1-3H3/b10-5+,11-7+,12-8+.
What are the key properties of (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole?
(4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole has a molecular weight of 300.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-5-(2-bromoethylidene)-2-[(E)-pent-2-en-3-yl]-4-propylidene-1,3-thiazole is sourced from PubChem (CID 167073555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).