2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole

C8H8Cl2N2O2S — CID 115347639

IUPAC2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole
SMILESCC(C)C(=Cc1sc(Cl)nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8Cl2N2O2S/c1-4(2)5(12(13)14)3-6-7(9)11-8(10)15-6/h3-4H,1-2H3
InChIKeyYEBIMYRLQCCREK-UHFFFAOYSA-N
MW267.14 g/mol
LogP3.72
Rot. Bonds3

About 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole

2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole (PubChem CID 115347639) has the molecular formula C8H8Cl2N2O2S and a molecular weight of 267.14 g/mol. Its IUPAC name is 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole.

Molecular Properties

Compound Name2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole
PubChem CID115347639
Molecular FormulaC8H8Cl2N2O2S
Molecular Weight267.14 g/mol
Exact Mass265.97
IUPAC Name2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole
SMILESCC(C)C(=Cc1sc(Cl)nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8Cl2N2O2S/c1-4(2)5(12(13)14)3-6-7(9)11-8(10)15-6/h3-4H,1-2H3
InChIKeyYEBIMYRLQCCREK-UHFFFAOYSA-N
XLogP3.72
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole?
The IUPAC name of 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole (CID 115347639) is 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole.
What is the SMILES notation for 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole?
The canonical SMILES for 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole is CC(C)C(=Cc1sc(Cl)nc1Cl)[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole?
The InChIKey is YEBIMYRLQCCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2S/c1-4(2)5(12(13)14)3-6-7(9)11-8(10)15-6/h3-4H,1-2H3.
What are the key properties of 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole?
2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole has a molecular weight of 267.14 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(3-methyl-2-nitrobut-1-enyl)-1,3-thiazole is sourced from PubChem (CID 115347639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).