propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate

C21H22N2O3S — CID 28856978

IUPACpropan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
SMILESCc1sc(N)nc1-c1ccc(OCc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-20(24)17-6-4-15(5-7-17)12-25-18-10-8-16(9-11-18)19-14(3)27-21(22)23-19/h4-11,13H,12H2,1-3H3,(H2,22,23)
InChIKeySYQJWSKJQBLFKQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.84
Rot. Bonds6

About propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate

propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate (PubChem CID 28856978) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
PubChem CID28856978
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
SMILESCc1sc(N)nc1-c1ccc(OCc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-20(24)17-6-4-15(5-7-17)12-25-18-10-8-16(9-11-18)19-14(3)27-21(22)23-19/h4-11,13H,12H2,1-3H3,(H2,22,23)
InChIKeySYQJWSKJQBLFKQ-UHFFFAOYSA-N
XLogP4.84
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856993
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
ethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]propanoate
CID 28857021
ethyl 4-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856582
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
2-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]-N-benzylacetamide
CID 28856761
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
2-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]-1-morpholin-4-ylethanone
CID 28856770
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate
CID 2076807
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
CID 69019756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate (CID 28856978) is propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate is Cc1sc(N)nc1-c1ccc(OCc2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate?
The InChIKey is SYQJWSKJQBLFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(2)26-20(24)17-6-4-15(5-7-17)12-25-18-10-8-16(9-11-18)19-14(3)27-21(22)23-19/h4-11,13H,12H2,1-3H3,(H2,22,23).
What are the key properties of propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate?
propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate has a molecular weight of 382.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 28856978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).