N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide

C17H13N3O5S2 — CID 24641513

IUPACN-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)s2)cs1
InChIInChI=1S/C17H13N3O5S2/c1-9-19-12(7-26-9)16-3-2-10(27-16)6-18-17(21)11-4-14-15(25-8-24-14)5-13(11)20(22)23/h2-5,7H,6,8H2,1H3,(H,18,21)
InChIKeyGRGHEPMZBBQKKU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.75
Rot. Bonds5

About N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide

N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 24641513) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID24641513
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC NameN-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)s2)cs1
InChIInChI=1S/C17H13N3O5S2/c1-9-19-12(7-26-9)16-3-2-10(27-16)6-18-17(21)11-4-14-15(25-8-24-14)5-13(11)20(22)23/h2-5,7H,6,8H2,1H3,(H,18,21)
InChIKeyGRGHEPMZBBQKKU-UHFFFAOYSA-N
XLogP3.75
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide (CID 24641513) is N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide is Cc1nc(-c2ccc(CNC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)s2)cs1.
What is the InChIKey of N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is GRGHEPMZBBQKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c1-9-19-12(7-26-9)16-3-2-10(27-16)6-18-17(21)11-4-14-15(25-8-24-14)5-13(11)20(22)23/h2-5,7H,6,8H2,1H3,(H,18,21).
What are the key properties of N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24641513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).