2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol

C16H11ClN2O4S — CID 135677260

IUPAC2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1O
InChIInChI=1S/C16H11ClN2O4S/c1-23-13-7-9(6-11(17)16(13)20)2-5-15-18-12-8-10(19(21)22)3-4-14(12)24-15/h2-8,20H,1H3/b5-2+
InChIKeyPLUQALIFBBAUCU-GORDUTHDSA-N
MW362.79 g/mol
LogP4.74
Rot. Bonds4

About 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol

2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol (PubChem CID 135677260) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
PubChem CID135677260
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1O
InChIInChI=1S/C16H11ClN2O4S/c1-23-13-7-9(6-11(17)16(13)20)2-5-15-18-12-8-10(19(21)22)3-4-14(12)24-15/h2-8,20H,1H3/b5-2+
InChIKeyPLUQALIFBBAUCU-GORDUTHDSA-N
XLogP4.74
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
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-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
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
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
CID 135763603
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The IUPAC name of 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol (CID 135677260) is 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The canonical SMILES for 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol is COc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
The InChIKey is PLUQALIFBBAUCU-GORDUTHDSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c1-23-13-7-9(6-11(17)16(13)20)2-5-15-18-12-8-10(19(21)22)3-4-14(12)24-15/h2-8,20H,1H3/b5-2+.
What are the key properties of 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol?
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol has a molecular weight of 362.79 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol is sourced from PubChem (CID 135677260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).