ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate

C13H13NO3S — CID 83766867

IUPACethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-8H,3H2,1-2H3/b7-6+
InChIKeyZOIGLTKEUWGXNZ-VOTSOKGWSA-N
MW263.32 g/mol
LogP2.88
Rot. Bonds4

About ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate

ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 83766867) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID83766867
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-8H,3H2,1-2H3/b7-6+
InChIKeyZOIGLTKEUWGXNZ-VOTSOKGWSA-N
XLogP2.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527490

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate (CID 83766867) is ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1nc2ccc(OC)cc2s1.
What is the InChIKey of ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is ZOIGLTKEUWGXNZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate?
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 263.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 83766867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).