4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole

C10H14BrNS — CID 123268638

IUPAC4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole
SMILESC=C(C=CCC)C1=NC(Br)C(C)S1
InChIInChI=1S/C10H14BrNS/c1-4-5-6-7(2)10-12-9(11)8(3)13-10/h5-6,8-9H,2,4H2,1,3H3
InChIKeyINRTUOUSOLSIQI-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.76
Rot. Bonds3

About 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole

4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole (PubChem CID 123268638) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole
PubChem CID123268638
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC Name4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole
SMILESC=C(C=CCC)C1=NC(Br)C(C)S1
InChIInChI=1S/C10H14BrNS/c1-4-5-6-7(2)10-12-9(11)8(3)13-10/h5-6,8-9H,2,4H2,1,3H3
InChIKeyINRTUOUSOLSIQI-UHFFFAOYSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole (CID 123268638) is 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole is C=C(C=CCC)C1=NC(Br)C(C)S1.
What is the InChIKey of 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole?
The InChIKey is INRTUOUSOLSIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c1-4-5-6-7(2)10-12-9(11)8(3)13-10/h5-6,8-9H,2,4H2,1,3H3.
What are the key properties of 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole?
4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole has a molecular weight of 260.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hexa-1,3-dien-2-yl-5-methyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 123268638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).