ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate

C21H22N2O4S — CID 23512000

IUPACethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(OCc2csc(Cc3ccc(N)cc3)n2)c(OC)c1
InChIInChI=1S/C21H22N2O4S/c1-3-26-21(24)15-6-9-18(19(11-15)25-2)27-12-17-13-28-20(23-17)10-14-4-7-16(22)8-5-14/h4-9,11,13H,3,10,12,22H2,1-2H3
InChIKeyMPPXQZGMJRFNEG-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.08
Rot. Bonds8

About ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate

ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate (PubChem CID 23512000) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
PubChem CID23512000
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(OCc2csc(Cc3ccc(N)cc3)n2)c(OC)c1
InChIInChI=1S/C21H22N2O4S/c1-3-26-21(24)15-6-9-18(19(11-15)25-2)27-12-17-13-28-20(23-17)10-14-4-7-16(22)8-5-14/h4-9,11,13H,3,10,12,22H2,1-2H3
InChIKeyMPPXQZGMJRFNEG-UHFFFAOYSA-N
XLogP4.08
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
methyl 4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
CID 16625207
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 33256257
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108737608
2-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54930722
ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
CID 60863894
(1S)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-methoxyphenyl]ethanol
CID 78931623
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
methyl 3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzoate
CID 30786002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate?
The IUPAC name of ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate (CID 23512000) is ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate?
The canonical SMILES for ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate is CCOC(=O)c1ccc(OCc2csc(Cc3ccc(N)cc3)n2)c(OC)c1.
What is the InChIKey of ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate?
The InChIKey is MPPXQZGMJRFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-26-21(24)15-6-9-18(19(11-15)25-2)27-12-17-13-28-20(23-17)10-14-4-7-16(22)8-5-14/h4-9,11,13H,3,10,12,22H2,1-2H3.
What are the key properties of ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate?
ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate has a molecular weight of 398.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-aminophenyl)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate is sourced from PubChem (CID 23512000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).