4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole

C12H10ClNO2S — CID 65351203

IUPAC4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
SMILESClCc1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C12H10ClNO2S/c13-5-8-7-17-12(14-8)11-6-15-9-3-1-2-4-10(9)16-11/h1-4,7,11H,5-6H2
InChIKeyBIDHMMFYWXZRRB-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.39
Rot. Bonds2

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

4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole (PubChem CID 65351203) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
PubChem CID65351203
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
SMILESClCc1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C12H10ClNO2S/c13-5-8-7-17-12(14-8)11-6-15-9-3-1-2-4-10(9)16-11/h1-4,7,11H,5-6H2
InChIKeyBIDHMMFYWXZRRB-UHFFFAOYSA-N
XLogP3.39
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 65352137
2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole
CID 65406536
S-(furan-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
CID 2821637
2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 5190640
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-iodo-1,3,4-thiadiazole
CID 63383797
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 12005580
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595
N-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 65351880
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 65352108

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole (CID 65351203) is 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole is ClCc1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole?
The InChIKey is BIDHMMFYWXZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-5-8-7-17-12(14-8)11-6-15-9-3-1-2-4-10(9)16-11/h1-4,7,11H,5-6H2.
What are the key properties of 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole?
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole has a molecular weight of 267.74 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole is sourced from PubChem (CID 65351203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).