(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H19NO4S — CID 7907461

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1cc(C)c(COC(=O)/C=C/c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-13-10-16(23-2)17(24-3)11-14(13)12-25-20(22)9-8-19-21-15-6-4-5-7-18(15)26-19/h4-11H,12H2,1-3H3/b9-8+
InChIKeyPGGIDXIPINUOEK-CMDGGOBGSA-N
MW369.44 g/mol
LogP4.38
Rot. Bonds6

About (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7907461) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7907461
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1cc(C)c(COC(=O)/C=C/c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-13-10-16(23-2)17(24-3)11-14(13)12-25-20(22)9-8-19-21-15-6-4-5-7-18(15)26-19/h4-11H,12H2,1-3H3/b9-8+
InChIKeyPGGIDXIPINUOEK-CMDGGOBGSA-N
XLogP4.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.38
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55326197
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485551
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7907461) is (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is COc1cc(C)c(COC(=O)/C=C/c2nc3ccccc3s2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is PGGIDXIPINUOEK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13-10-16(23-2)17(24-3)11-14(13)12-25-20(22)9-8-19-21-15-6-4-5-7-18(15)26-19/h4-11H,12H2,1-3H3/b9-8+.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7907461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).