N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C14H11N3O5S — CID 4144920

IUPACN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=COCCO1
InChIInChI=1S/C14H11N3O5S/c18-13(12-7-21-5-6-22-12)16-14-15-11(8-23-14)9-1-3-10(4-2-9)17(19)20/h1-4,7-8H,5-6H2,(H,15,16,18)
InChIKeyJWDBRXUOWBPIHG-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.55
Rot. Bonds4

About N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4144920) has the molecular formula C14H11N3O5S and a molecular weight of 333.32 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4144920
Molecular FormulaC14H11N3O5S
Molecular Weight333.32 g/mol
Exact Mass333.04
IUPAC NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=COCCO1
InChIInChI=1S/C14H11N3O5S/c18-13(12-7-21-5-6-22-12)16-14-15-11(8-23-14)9-1-3-10(4-2-9)17(19)20/h1-4,7-8H,5-6H2,(H,15,16,18)
InChIKeyJWDBRXUOWBPIHG-UHFFFAOYSA-N
XLogP2.55
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.55
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-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4144920) is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=COCCO1.
What is the InChIKey of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is JWDBRXUOWBPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c18-13(12-7-21-5-6-22-12)16-14-15-11(8-23-14)9-1-3-10(4-2-9)17(19)20/h1-4,7-8H,5-6H2,(H,15,16,18).
What are the key properties of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 333.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4144920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).