(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate

C14H16N2O4S — CID 115690511

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCc2nc(C)cs2)c1
InChIInChI=1S/C14H16N2O4S/c1-8-7-21-12(16-8)6-20-14(17)10-4-9(18-2)5-11(19-3)13(10)15/h4-5,7H,6,15H2,1-3H3
InChIKeyNRFWFGJHMXJXKN-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.41
Rot. Bonds5

About (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate

(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate (PubChem CID 115690511) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate
PubChem CID115690511
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCc2nc(C)cs2)c1
InChIInChI=1S/C14H16N2O4S/c1-8-7-21-12(16-8)6-20-14(17)10-4-9(18-2)5-11(19-3)13(10)15/h4-5,7H,6,15H2,1-3H3
InChIKeyNRFWFGJHMXJXKN-UHFFFAOYSA-N
XLogP2.41
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-1,3-thiazol-2-yl)methyl 5,6-dichloro-2-methylpyridine-3-carboxylate
CID 166404542
1-(2-amino-5-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 116602675
2-(dimethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 112606170
[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
CID 115950825
2-(diethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 115950843
(1-ethoxy-1-oxopropan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115626344
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
CID 116617304
(1R)-1-[4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanamine
CID 82000081
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069
2-amino-3,5-dimethoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 115950448

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate (CID 115690511) is (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate is COc1cc(OC)c(N)c(C(=O)OCc2nc(C)cs2)c1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate?
The InChIKey is NRFWFGJHMXJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-7-21-12(16-8)6-20-14(17)10-4-9(18-2)5-11(19-3)13(10)15/h4-5,7H,6,15H2,1-3H3.
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate?
(4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate has a molecular weight of 308.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl 2-amino-3,5-dimethoxybenzoate is sourced from PubChem (CID 115690511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).