5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole

C13H12BrNS2 — CID 131870773

IUPAC5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole
SMILESBrCc1cnc(SCC=Cc2ccccc2)s1
InChIInChI=1S/C13H12BrNS2/c14-9-12-10-15-13(17-12)16-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8-9H2
InChIKeyHXGDKYUKJJXBMG-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.84
Rot. Bonds5

About 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole

5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole (PubChem CID 131870773) has the molecular formula C13H12BrNS2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole
PubChem CID131870773
Molecular FormulaC13H12BrNS2
Molecular Weight326.28 g/mol
Exact Mass324.96
IUPAC Name5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole
SMILESBrCc1cnc(SCC=Cc2ccccc2)s1
InChIInChI=1S/C13H12BrNS2/c14-9-12-10-15-13(17-12)16-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8-9H2
InChIKeyHXGDKYUKJJXBMG-UHFFFAOYSA-N
XLogP4.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3-phenylprop-2-enylsulfanyl)-1,3-thiazol-2-amine
CID 74315241
4-[(E)-3-phenylprop-2-enyl]sulfanylpyridin-3-amine
CID 43300182
4-(3-phenylprop-2-enylsulfanyl)-2H-triazole
CID 91941382
5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine
CID 2963445
3-(disulfanyl)prop-1-enylbenzene
CID 173164677
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 110827032
4-[(E)-3-phenylprop-2-enyl]sulfanylaniline
CID 43299480
2-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
CID 53265036
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
CID 140512150
CID 140512150

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole (CID 131870773) is 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole is BrCc1cnc(SCC=Cc2ccccc2)s1.
What is the InChIKey of 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole?
The InChIKey is HXGDKYUKJJXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS2/c14-9-12-10-15-13(17-12)16-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8-9H2.
What are the key properties of 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole?
5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole has a molecular weight of 326.28 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 131870773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).