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

C18H13N3O5S — CID 45131251

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nc(C2COc3ccccc3O2)cs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O5S/c22-17(11-5-7-12(8-6-11)21(23)24)20-18-19-13(10-27-18)16-9-25-14-3-1-2-4-15(14)26-16/h1-8,10,16H,9H2,(H,19,20,22)
InChIKeyYMMOOMBMXVXKPB-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.82
Rot. Bonds4

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

N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 45131251) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID45131251
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nc(C2COc3ccccc3O2)cs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O5S/c22-17(11-5-7-12(8-6-11)21(23)24)20-18-19-13(10-27-18)16-9-25-14-3-1-2-4-15(14)26-16/h1-8,10,16H,9H2,(H,19,20,22)
InChIKeyYMMOOMBMXVXKPB-UHFFFAOYSA-N
XLogP3.82
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 45131251) is N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide is O=C(Nc1nc(C2COc3ccccc3O2)cs1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is YMMOOMBMXVXKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-17(11-5-7-12(8-6-11)21(23)24)20-18-19-13(10-27-18)16-9-25-14-3-1-2-4-15(14)26-16/h1-8,10,16H,9H2,(H,19,20,22).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 383.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 45131251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).