4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole

C11H9N3O2S — CID 84586211

IUPAC4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole
SMILESCc1ncsc1/C=C/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H9N3O2S/c1-8-11(17-7-13-8)5-3-9-2-4-10(6-12-9)14(15)16/h2-7H,1H3/b5-3+
InChIKeyOBKCXPKIFRVPQW-HWKANZROSA-N
MW247.28 g/mol
LogP2.93
Rot. Bonds3

About 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole

4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole (PubChem CID 84586211) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole
PubChem CID84586211
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole
SMILESCc1ncsc1/C=C/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H9N3O2S/c1-8-11(17-7-13-8)5-3-9-2-4-10(6-12-9)14(15)16/h2-7H,1H3/b5-3+
InChIKeyOBKCXPKIFRVPQW-HWKANZROSA-N
XLogP2.93
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenol
CID 137308663
N-methyl-3-(5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169473566
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine
CID 91941384
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399
ethane;2-methyl-5-nitropyridine
CID 123657002
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
4-methyl-5-[(Z)-2-nitro-2-phenylethenyl]-1,3-thiazole
CID 169493606
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
methyl 3-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]furan-2-carboxylate
CID 75494890
2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 97014182
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole (CID 84586211) is 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole is Cc1ncsc1/C=C/c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole?
The InChIKey is OBKCXPKIFRVPQW-HWKANZROSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-8-11(17-7-13-8)5-3-9-2-4-10(6-12-9)14(15)16/h2-7H,1H3/b5-3+.
What are the key properties of 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole?
4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole has a molecular weight of 247.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 84586211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).