2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole

C11H7Cl2NO2S — CID 43143705

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C11H7Cl2NO2S/c12-3-7-4-17-11(14-7)6-1-8(13)10-9(2-6)15-5-16-10/h1-2,4H,3,5H2
InChIKeyNYDLOHYRPWJSAV-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.93
Rot. Bonds2

About 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole

2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole (PubChem CID 43143705) has the molecular formula C11H7Cl2NO2S and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
PubChem CID43143705
Molecular FormulaC11H7Cl2NO2S
Molecular Weight288.16 g/mol
Exact Mass286.96
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C11H7Cl2NO2S/c12-3-7-4-17-11(14-7)6-1-8(13)10-9(2-6)15-5-16-10/h1-2,4H,3,5H2
InChIKeyNYDLOHYRPWJSAV-UHFFFAOYSA-N
XLogP3.93
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.93
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

1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone
CID 64542813
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
CID 61281947
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281502
2-(3-chloro-5-fluorophenyl)-4-(chloromethyl)-1,3-thiazole
CID 114453845
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
CID 63613158

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole (CID 43143705) is 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole is ClCc1csc(-c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole?
The InChIKey is NYDLOHYRPWJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2S/c12-3-7-4-17-11(14-7)6-1-8(13)10-9(2-6)15-5-16-10/h1-2,4H,3,5H2.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole?
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole has a molecular weight of 288.16 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 43143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).