2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole

C8H5BrClNS2 — CID 130157549

IUPAC2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cscc2Br)n1
InChIInChI=1S/C8H5BrClNS2/c9-7-4-12-3-6(7)8-11-5(1-10)2-13-8/h2-4H,1H2
InChIKeyVYFMTIRLRRCTMC-UHFFFAOYSA-N
MW294.63 g/mol
LogP4.37
Rot. Bonds2

About 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole

2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole (PubChem CID 130157549) has the molecular formula C8H5BrClNS2 and a molecular weight of 294.63 g/mol. Its IUPAC name is 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole
PubChem CID130157549
Molecular FormulaC8H5BrClNS2
Molecular Weight294.63 g/mol
Exact Mass292.87
IUPAC Name2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cscc2Br)n1
InChIInChI=1S/C8H5BrClNS2/c9-7-4-12-3-6(7)8-11-5(1-10)2-13-8/h2-4H,1H2
InChIKeyVYFMTIRLRRCTMC-UHFFFAOYSA-N
XLogP4.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.63
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole (CID 130157549) is 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole is ClCc1csc(-c2cscc2Br)n1.
What is the InChIKey of 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole?
The InChIKey is VYFMTIRLRRCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNS2/c9-7-4-12-3-6(7)8-11-5(1-10)2-13-8/h2-4H,1H2.
What are the key properties of 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole?
2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole has a molecular weight of 294.63 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 130157549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).