N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide

C18H16N2O4S — CID 119099543

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC(O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C18H16N2O4S/c21-13(11-5-6-14-15(9-11)24-8-7-23-14)10-19-17(22)18-20-12-3-1-2-4-16(12)25-18/h1-6,9,13,21H,7-8,10H2,(H,19,22)
InChIKeyNUXGXKZHJKBUGH-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.53
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 119099543) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID119099543
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC(O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C18H16N2O4S/c21-13(11-5-6-14-15(9-11)24-8-7-23-14)10-19-17(22)18-20-12-3-1-2-4-16(12)25-18/h1-6,9,13,21H,7-8,10H2,(H,19,22)
InChIKeyNUXGXKZHJKBUGH-UHFFFAOYSA-N
XLogP2.53
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
N-(2-hydroxy-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 90496484
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 94297321
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 100724754
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
CID 124605589
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 86980953

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide (CID 119099543) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide is O=C(NCC(O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is NUXGXKZHJKBUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-13(11-5-6-14-15(9-11)24-8-7-23-14)10-19-17(22)18-20-12-3-1-2-4-16(12)25-18/h1-6,9,13,21H,7-8,10H2,(H,19,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 119099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).