2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone

C13H10ClNO3S — CID 83969143

IUPAC2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(CCl)c1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H10ClNO3S/c14-6-10(16)13-15-9(7-19-13)8-1-2-11-12(5-8)18-4-3-17-11/h1-2,5,7H,3-4,6H2
InChIKeySSFLVPKXJJSKTC-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.00
Rot. Bonds3

About 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone

2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone (PubChem CID 83969143) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
PubChem CID83969143
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(CCl)c1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H10ClNO3S/c14-6-10(16)13-15-9(7-19-13)8-1-2-11-12(5-8)18-4-3-17-11/h1-2,5,7H,3-4,6H2
InChIKeySSFLVPKXJJSKTC-UHFFFAOYSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970173
2-chloro-1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 83969147
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 55388449
2-(4-chlorophenoxy)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 5162606
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
3-(4-chlorophenyl)sulfonyl-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 18573175

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone (CID 83969143) is 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone is O=C(CCl)c1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is SSFLVPKXJJSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-6-10(16)13-15-9(7-19-13)8-1-2-11-12(5-8)18-4-3-17-11/h1-2,5,7H,3-4,6H2.
What are the key properties of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone?
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 295.75 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 83969143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).