4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole

C7H10BrNOS2 — CID 79398834

IUPAC4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole
SMILESCOCCCSc1nc(Br)cs1
InChIInChI=1S/C7H10BrNOS2/c1-10-3-2-4-11-7-9-6(8)5-12-7/h5H,2-4H2,1H3
InChIKeyOIGCWLLJGQJREB-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole

4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole (PubChem CID 79398834) has the molecular formula C7H10BrNOS2 and a molecular weight of 268.20 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole
PubChem CID79398834
Molecular FormulaC7H10BrNOS2
Molecular Weight268.20 g/mol
Exact Mass266.94
IUPAC Name4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole
SMILESCOCCCSc1nc(Br)cs1
InChIInChI=1S/C7H10BrNOS2/c1-10-3-2-4-11-7-9-6(8)5-12-7/h5H,2-4H2,1H3
InChIKeyOIGCWLLJGQJREB-UHFFFAOYSA-N
XLogP3.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole (CID 79398834) is 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole is COCCCSc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole?
The InChIKey is OIGCWLLJGQJREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNOS2/c1-10-3-2-4-11-7-9-6(8)5-12-7/h5H,2-4H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole?
4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole has a molecular weight of 268.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 79398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).