6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole

C18H16N2O5S — CID 8861144

IUPAC6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5S/c1-23-14-8-4-11(17(24-2)18(14)25-3)5-9-16-19-13-7-6-12(20(21)22)10-15(13)26-16/h4-10H,1-3H3/b9-5+
InChIKeyJRTLSGXTIJLSNX-WEVVVXLNSA-N
MW372.40 g/mol
LogP4.40
Rot. Bonds6

About 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole

6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 8861144) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID8861144
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5S/c1-23-14-8-4-11(17(24-2)18(14)25-3)5-9-16-19-13-7-6-12(20(21)22)10-15(13)26-16/h4-10H,1-3H3/b9-5+
InChIKeyJRTLSGXTIJLSNX-WEVVVXLNSA-N
XLogP4.40
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole (CID 8861144) is 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole is COc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c(OC)c1OC.
What is the InChIKey of 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is JRTLSGXTIJLSNX-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-23-14-8-4-11(17(24-2)18(14)25-3)5-9-16-19-13-7-6-12(20(21)22)10-15(13)26-16/h4-10H,1-3H3/b9-5+.
What are the key properties of 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 372.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 8861144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).