2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole

C23H16Cl2N2O4S — CID 3972990

IUPAC2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O4S/c1-30-21-10-14(2-8-20(21)31-13-15-4-5-16(24)11-18(15)25)3-9-23-26-19-7-6-17(27(28)29)12-22(19)32-23/h2-12H,13H2,1H3
InChIKeyQAWXPOITHNTLME-UHFFFAOYSA-N
MW487.36 g/mol
LogP7.27
Rot. Bonds7

About 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole

2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 3972990) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID3972990
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O4S/c1-30-21-10-14(2-8-20(21)31-13-15-4-5-16(24)11-18(15)25)3-9-23-26-19-7-6-17(27(28)29)12-22(19)32-23/h2-12H,13H2,1H3
InChIKeyQAWXPOITHNTLME-UHFFFAOYSA-N
XLogP7.27
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 57.27
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

2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 4588311
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388933
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole (CID 3972990) is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole is COc1cc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is QAWXPOITHNTLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-30-21-10-14(2-8-20(21)31-13-15-4-5-16(24)11-18(15)25)3-9-23-26-19-7-6-17(27(28)29)12-22(19)32-23/h2-12H,13H2,1H3.
What are the key properties of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole?
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 487.36 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 3972990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).