N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide

C11H11N3O5S — CID 43703693

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CSCN1
InChIInChI=1S/C11H11N3O5S/c15-11(7-3-20-4-12-7)13-6-1-9-10(19-5-18-9)2-8(6)14(16)17/h1-2,7,12H,3-5H2,(H,13,15)
InChIKeyLDADLJNPEGWERK-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.92
Rot. Bonds3

About N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide

N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 43703693) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID43703693
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CSCN1
InChIInChI=1S/C11H11N3O5S/c15-11(7-3-20-4-12-7)13-6-1-9-10(19-5-18-9)2-8(6)14(16)17/h1-2,7,12H,3-5H2,(H,13,15)
InChIKeyLDADLJNPEGWERK-UHFFFAOYSA-N
XLogP0.92
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
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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Related Compounds

N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 104757731
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(2-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 43708496
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
N-(4-fluoro-2-nitrophenyl)thiomorpholine-3-carboxamide
CID 82906631
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
N-(2,4,5-trifluorophenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119281208
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide (CID 43703693) is N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CSCN1.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is LDADLJNPEGWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c15-11(7-3-20-4-12-7)13-6-1-9-10(19-5-18-9)2-8(6)14(16)17/h1-2,7,12H,3-5H2,(H,13,15).
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide?
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 297.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 43703693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).