(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C13H12N2O3S2 — CID 126485669

IUPAC(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCSc1nc(N)c(C(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C13H12N2O3S2/c1-19-13-15-12(14)11(20-13)10(16)9-6-17-7-4-2-3-5-8(7)18-9/h2-5,9H,6,14H2,1H3
InChIKeyZDWCWEFVVNVMQN-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.47
Rot. Bonds3

About (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 126485669) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID126485669
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCSc1nc(N)c(C(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C13H12N2O3S2/c1-19-13-15-12(14)11(20-13)10(16)9-6-17-7-4-2-3-5-8(7)18-9/h2-5,9H,6,14H2,1H3
InChIKeyZDWCWEFVVNVMQN-UHFFFAOYSA-N
XLogP2.47
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(5-ethylthiophen-2-yl)methanone
CID 43338852
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 102826493
2,3-dihydro-1,4-benzodioxin-3-yl-(2,4,6-trifluorophenyl)methanone
CID 43338535
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
(2,5-dichlorothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43344746
(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94770946
2,3-dihydro-1,4-benzodioxin-3-yl(pyrazin-2-yl)methanone
CID 65351120
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-3-methylphenyl)methanone
CID 65351117
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 65351066

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 126485669) is (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CSc1nc(N)c(C(=O)C2COc3ccccc3O2)s1.
What is the InChIKey of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is ZDWCWEFVVNVMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-19-13-15-12(14)11(20-13)10(16)9-6-17-7-4-2-3-5-8(7)18-9/h2-5,9H,6,14H2,1H3.
What are the key properties of (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 126485669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).