ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate

C16H20N2O3S — CID 94758974

IUPACethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(OC(C)C)c(N)c2)n1
InChIInChI=1S/C16H20N2O3S/c1-4-20-16(19)13-9-22-15(18-13)8-11-5-6-14(12(17)7-11)21-10(2)3/h5-7,9-10H,4,8,17H2,1-3H3
InChIKeySLILSTJTYARVSK-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 94758974) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID94758974
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(OC(C)C)c(N)c2)n1
InChIInChI=1S/C16H20N2O3S/c1-4-20-16(19)13-9-22-15(18-13)8-11-5-6-14(12(17)7-11)21-10(2)3/h5-7,9-10H,4,8,17H2,1-3H3
InChIKeySLILSTJTYARVSK-UHFFFAOYSA-N
XLogP3.28
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786522
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate (CID 94758974) is ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2ccc(OC(C)C)c(N)c2)n1.
What is the InChIKey of ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SLILSTJTYARVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-20-16(19)13-9-22-15(18-13)8-11-5-6-14(12(17)7-11)21-10(2)3/h5-7,9-10H,4,8,17H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-propan-2-yloxyphenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 94758974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).