1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

C14H11N3O3S2 — CID 7110089

IUPAC1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIInChI=1S/C14H11N3O3S2/c1-6-12(7(2)18)22-13(15-6)17-14-16-8-3-9-10(20-5-19-9)4-11(8)21-14/h3-4H,5H2,1-2H3,(H,15,16,17)
InChIKeyCGMOMSVSXUYEAG-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.74
Rot. Bonds3

About 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 7110089) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID7110089
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC Name1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIInChI=1S/C14H11N3O3S2/c1-6-12(7(2)18)22-13(15-6)17-14-16-8-3-9-10(20-5-19-9)4-11(8)21-14/h3-4H,5H2,1-2H3,(H,15,16,17)
InChIKeyCGMOMSVSXUYEAG-UHFFFAOYSA-N
XLogP3.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 7110088
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate
CID 7110093
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968835
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957
N'-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzohydrazide
CID 43953308
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
N-(2-methyl-1,3-benzothiazol-5-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968771
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methylbenzamide
CID 7189878
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944

Frequently Asked Questions

What is the IUPAC name of 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 7110089) is 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C.
What is the InChIKey of 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is CGMOMSVSXUYEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c1-6-12(7(2)18)22-13(15-6)17-14-16-8-3-9-10(20-5-19-9)4-11(8)21-14/h3-4H,5H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 333.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 7110089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).