2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole

C15H14ClN3OS — CID 75855054

IUPAC2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(C=Cc3cnn(CCCl)c3)sc2c1
InChIInChI=1S/C15H14ClN3OS/c1-20-12-3-4-13-14(8-12)21-15(18-13)5-2-11-9-17-19(10-11)7-6-16/h2-5,8-10H,6-7H2,1H3
InChIKeyWSDVXWLOIJQFBH-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.91
Rot. Bonds5

About 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole

2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 75855054) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
PubChem CID75855054
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(C=Cc3cnn(CCCl)c3)sc2c1
InChIInChI=1S/C15H14ClN3OS/c1-20-12-3-4-13-14(8-12)21-15(18-13)5-2-11-9-17-19(10-11)7-6-16/h2-5,8-10H,6-7H2,1H3
InChIKeyWSDVXWLOIJQFBH-UHFFFAOYSA-N
XLogP3.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
CID 167910512
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
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
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 71665760
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole (CID 75855054) is 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(C=Cc3cnn(CCCl)c3)sc2c1.
What is the InChIKey of 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is WSDVXWLOIJQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-20-12-3-4-13-14(8-12)21-15(18-13)5-2-11-9-17-19(10-11)7-6-16/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole?
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 319.82 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 75855054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).