N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide

C14H14N2O3S2 — CID 2444242

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C14H14N2O3S2/c1-20-8-13(17)16-14-15-10(7-21-14)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,17)
InChIKeyKOIIUXRVBLOYIT-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.88
Rot. Bonds4

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

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide (PubChem CID 2444242) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
PubChem CID2444242
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C14H14N2O3S2/c1-20-8-13(17)16-14-15-10(7-21-14)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,17)
InChIKeyKOIIUXRVBLOYIT-UHFFFAOYSA-N
XLogP2.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide (CID 2444242) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide is CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide?
The InChIKey is KOIIUXRVBLOYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-20-8-13(17)16-14-15-10(7-21-14)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide has a molecular weight of 322.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 2444242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).