2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole

C17H14N2O2S — CID 5034143

IUPAC2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCc1ccc(C)c(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C17H14N2O2S/c1-11-3-4-12(2)13(9-11)5-8-17-18-15-7-6-14(19(20)21)10-16(15)22-17/h3-10H,1-2H3
InChIKeyICJYCDNOMSAMLL-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.99
Rot. Bonds3

About 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole

2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 5034143) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID5034143
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCc1ccc(C)c(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C17H14N2O2S/c1-11-3-4-12(2)13(9-11)5-8-17-18-15-7-6-14(19(20)21)10-16(15)22-17/h3-10H,1-2H3
InChIKeyICJYCDNOMSAMLL-UHFFFAOYSA-N
XLogP4.99
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.99
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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Related Compounds

2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole (CID 5034143) is 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole is Cc1ccc(C)c(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is ICJYCDNOMSAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-3-4-12(2)13(9-11)5-8-17-18-15-7-6-14(19(20)21)10-16(15)22-17/h3-10H,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 310.38 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 5034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).