2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole

C21H22N2O4S — CID 5031729

IUPAC2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCCCCOc1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O4S/c1-3-5-12-27-18-10-6-15(13-19(18)26-4-2)7-11-21-22-17-9-8-16(23(24)25)14-20(17)28-21/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyRUNUZCKFUGSUNF-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.95
Rot. Bonds9

About 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole

2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 5031729) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID5031729
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCCCCOc1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O4S/c1-3-5-12-27-18-10-6-15(13-19(18)26-4-2)7-11-21-22-17-9-8-16(23(24)25)14-20(17)28-21/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyRUNUZCKFUGSUNF-UHFFFAOYSA-N
XLogP5.95
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959665
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
CID 5032950
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole (CID 5031729) is 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole is CCCCOc1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1OCC.
What is the InChIKey of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is RUNUZCKFUGSUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-5-12-27-18-10-6-15(13-19(18)26-4-2)7-11-21-22-17-9-8-16(23(24)25)14-20(17)28-21/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 398.48 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 5031729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).