4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole

C10H10ClNS — CID 145355858

IUPAC4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole
SMILESClCc1ccc(C2CSC=N2)cc1
InChIInChI=1S/C10H10ClNS/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,7,10H,5-6H2
InChIKeyAXNAJCMUJXLRNO-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.24
Rot. Bonds2

About 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole

4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole (PubChem CID 145355858) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole
PubChem CID145355858
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole
SMILESClCc1ccc(C2CSC=N2)cc1
InChIInChI=1S/C10H10ClNS/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,7,10H,5-6H2
InChIKeyAXNAJCMUJXLRNO-UHFFFAOYSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.24
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 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole (CID 145355858) is 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole is ClCc1ccc(C2CSC=N2)cc1.
What is the InChIKey of 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is AXNAJCMUJXLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,7,10H,5-6H2.
What are the key properties of 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole?
4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 211.72 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)phenyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 145355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).