2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole

C17H11ClN2O4S — CID 9186497

IUPAC2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(Cl)c4c(c3)OCCO4)sc2c1
InChIInChI=1S/C17H11ClN2O4S/c18-12-7-10(8-14-17(12)24-6-5-23-14)1-4-16-19-13-3-2-11(20(21)22)9-15(13)25-16/h1-4,7-9H,5-6H2/b4-1+
InChIKeyCNPGJXAZZCQFGP-DAFODLJHSA-N
MW374.81 g/mol
LogP4.80
Rot. Bonds3

About 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole

2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 9186497) has the molecular formula C17H11ClN2O4S and a molecular weight of 374.81 g/mol. Its IUPAC name is 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID9186497
Molecular FormulaC17H11ClN2O4S
Molecular Weight374.81 g/mol
Exact Mass374.01
IUPAC Name2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(Cl)c4c(c3)OCCO4)sc2c1
InChIInChI=1S/C17H11ClN2O4S/c18-12-7-10(8-14-17(12)24-6-5-23-14)1-4-16-19-13-3-2-11(20(21)22)9-15(13)25-16/h1-4,7-9H,5-6H2/b4-1+
InChIKeyCNPGJXAZZCQFGP-DAFODLJHSA-N
XLogP4.80
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
CID 9036353
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
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
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole (CID 9186497) is 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(/C=C/c3cc(Cl)c4c(c3)OCCO4)sc2c1.
What is the InChIKey of 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is CNPGJXAZZCQFGP-DAFODLJHSA-N. The full InChI is InChI=1S/C17H11ClN2O4S/c18-12-7-10(8-14-17(12)24-6-5-23-14)1-4-16-19-13-3-2-11(20(21)22)9-15(13)25-16/h1-4,7-9H,5-6H2/b4-1+.
What are the key properties of 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 374.81 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 9186497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).