(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

C13H9N3O5S — CID 5350721

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H9N3O5S/c17-11(15-13-14-6-12(22-13)16(18)19)4-2-8-1-3-9-10(5-8)21-7-20-9/h1-6H,7H2,(H,14,15,17)/b4-2+
InChIKeyXCXMRHVPNYVEBL-DUXPYHPUSA-N
MW319.30 g/mol
LogP2.43
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 5350721) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID5350721
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H9N3O5S/c17-11(15-13-14-6-12(22-13)16(18)19)4-2-8-1-3-9-10(5-8)21-7-20-9/h1-6H,7H2,(H,14,15,17)/b4-2+
InChIKeyXCXMRHVPNYVEBL-DUXPYHPUSA-N
XLogP2.43
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-nitrothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3126531
2-(3,4-dimethoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3120539
SphK1&2-IN-1
CID 897895
(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 164610663
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-3-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 164621633
(z)-2-(4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)-N-(5-nitrothiazol-2-yl)acetamide
CID 46947465
(2E)-3-(1,3-benzodioxol-5-yl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}prop-2-enamide
CID 1928039
3,4-dimethoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 2858388
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(5-nitrothiazol-2-yl)acetamide
CID 8551774
(E)-4-(1,3-benzodioxol-5-yl)-1-(5-nitro-1,3-thiazol-2-yl)but-3-en-2-one
CID 148343085
3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 692713
(2E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 692714

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide (CID 5350721) is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is XCXMRHVPNYVEBL-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H9N3O5S/c17-11(15-13-14-6-12(22-13)16(18)19)4-2-8-1-3-9-10(5-8)21-7-20-9/h1-6H,7H2,(H,14,15,17)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 319.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5350721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).