methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate

C17H12ClNO2S — CID 54289030

IUPACmethyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1cccc(C=Cc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C17H12ClNO2S/c1-21-17(20)12-4-2-3-11(9-12)5-8-16-19-14-10-13(18)6-7-15(14)22-16/h2-10H,1H3
InChIKeyRWEWJQSTKZVYKY-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.91
Rot. Bonds3

About methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate

methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate (PubChem CID 54289030) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
PubChem CID54289030
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Namemethyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1cccc(C=Cc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C17H12ClNO2S/c1-21-17(20)12-4-2-3-11(9-12)5-8-16-19-14-10-13(18)6-7-15(14)22-16/h2-10H,1H3
InChIKeyRWEWJQSTKZVYKY-UHFFFAOYSA-N
XLogP4.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
CID 54237909
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 19019497
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 139740924
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
methyl 3-[(E)-2-(furan-3-yl)ethenyl]benzoate
CID 102437216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate (CID 54289030) is methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate is COC(=O)c1cccc(C=Cc2nc3cc(Cl)ccc3s2)c1.
What is the InChIKey of methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The InChIKey is RWEWJQSTKZVYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c1-21-17(20)12-4-2-3-11(9-12)5-8-16-19-14-10-13(18)6-7-15(14)22-16/h2-10H,1H3.
What are the key properties of methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate has a molecular weight of 329.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 54289030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).