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

C17H12ClNO2S — CID 19019497

IUPACmethyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
SMILESC=C(c1cccc(C(=O)OC)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C17H12ClNO2S/c1-10(11-4-3-5-12(8-11)17(20)21-2)16-19-14-9-13(18)6-7-15(14)22-16/h3-9H,1H2,2H3
InChIKeyWDTOEKBZLWPKHD-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.80
Rot. Bonds3

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

methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate (PubChem CID 19019497) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
PubChem CID19019497
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Namemethyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
SMILESC=C(c1cccc(C(=O)OC)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C17H12ClNO2S/c1-10(11-4-3-5-12(8-11)17(20)21-2)16-19-14-9-13(18)6-7-15(14)22-16/h3-9H,1H2,2H3
InChIKeyWDTOEKBZLWPKHD-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 54289030
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
CID 84788633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate (CID 19019497) is methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate is C=C(c1cccc(C(=O)OC)c1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
The InChIKey is WDTOEKBZLWPKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c1-10(11-4-3-5-12(8-11)17(20)21-2)16-19-14-9-13(18)6-7-15(14)22-16/h3-9H,1H2,2H3.
What are the key properties of methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate?
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate has a molecular weight of 329.81 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 19019497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).