(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

C12H8N4O5S — CID 5290670

IUPAC(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H8N4O5S/c17-10(14-12-13-7-11(22-12)16(20)21)6-3-8-1-4-9(5-2-8)15(18)19/h1-7H,(H,13,14,17)/b6-3+
InChIKeyPXCPARRRVHBMBK-ZZXKWVIFSA-N
MW320.29 g/mol
LogP2.61
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 5290670) has the molecular formula C12H8N4O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID5290670
Molecular FormulaC12H8N4O5S
Molecular Weight320.29 g/mol
Exact Mass320.02
IUPAC Name(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H8N4O5S/c17-10(14-12-13-7-11(22-12)16(20)21)6-3-8-1-4-9(5-2-8)15(18)19/h1-7H,(H,13,14,17)/b6-3+
InChIKeyPXCPARRRVHBMBK-ZZXKWVIFSA-N
XLogP2.61
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide (CID 5290670) is (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is PXCPARRRVHBMBK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H8N4O5S/c17-10(14-12-13-7-11(22-12)16(20)21)6-3-8-1-4-9(5-2-8)15(18)19/h1-7H,(H,13,14,17)/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 320.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5290670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).