(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

C20H21NO4S — CID 7847006

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCOc1cc(C)c(COC(=O)CCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H21NO4S/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/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyKENLEZGJWCSWDZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.30
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7847006) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7847006
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCOc1cc(C)c(COC(=O)CCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H21NO4S/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/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyKENLEZGJWCSWDZ-UHFFFAOYSA-N
XLogP4.30
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 167865684
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 7847006) is (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate is COc1cc(C)c(COC(=O)CCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is KENLEZGJWCSWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/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/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 371.46 g/mol, XLogP of 4.30, 7 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 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7847006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).