3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol

C16H12ClNO3S — CID 135750005

IUPAC3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
SMILESCOc1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1
InChIInChI=1S/C16H12ClNO3S/c1-21-10-3-4-12-14(8-10)22-15(18-12)5-2-9-6-11(17)16(20)13(19)7-9/h2-8,19-20H,1H3/b5-2+
InChIKeyMGMXDXXDUQSHOZ-GORDUTHDSA-N
MW333.80 g/mol
LogP4.54
Rot. Bonds3

About 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol

3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol (PubChem CID 135750005) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
PubChem CID135750005
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
SMILESCOc1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1
InChIInChI=1S/C16H12ClNO3S/c1-21-10-3-4-12-14(8-10)22-15(18-12)5-2-9-6-11(17)16(20)13(19)7-9/h2-8,19-20H,1H3/b5-2+
InChIKeyMGMXDXXDUQSHOZ-GORDUTHDSA-N
XLogP4.54
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol 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

4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 75855054
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
CID 170498190
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The IUPAC name of 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol (CID 135750005) is 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol is COc1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The InChIKey is MGMXDXXDUQSHOZ-GORDUTHDSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-21-10-3-4-12-14(8-10)22-15(18-12)5-2-9-6-11(17)16(20)13(19)7-9/h2-8,19-20H,1H3/b5-2+.
What are the key properties of 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol has a molecular weight of 333.80 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 135750005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).