1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C19H17NO4S — CID 7949438

IUPAC1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H17NO4S/c1-22-14-8-9-16(23-2)13(11-14)7-10-19(21)24-12-18-20-15-5-3-4-6-17(15)25-18/h3-11H,12H2,1-2H3/b10-7+
InChIKeyMFKMCMOURGIDLG-JXMROGBWSA-N
MW355.42 g/mol
LogP4.07
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7949438) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7949438
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H17NO4S/c1-22-14-8-9-16(23-2)13(11-14)7-10-19(21)24-12-18-20-15-5-3-4-6-17(15)25-18/h3-11H,12H2,1-2H3/b10-7+
InChIKeyMFKMCMOURGIDLG-JXMROGBWSA-N
XLogP4.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892623
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019172
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7949438) is 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCc2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MFKMCMOURGIDLG-JXMROGBWSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-22-14-8-9-16(23-2)13(11-14)7-10-19(21)24-12-18-20-15-5-3-4-6-17(15)25-18/h3-11H,12H2,1-2H3/b10-7+.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 355.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7949438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).