ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate

C21H20ClNO3S — CID 59786325

IUPACethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1csc(-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C21H20ClNO3S/c1-3-25-21(24)14(2)18-13-27-20(23-18)17-11-16(22)9-10-19(17)26-12-15-7-5-4-6-8-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyWNHCFHLVTXHSOC-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.71
Rot. Bonds7

About ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate

ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 59786325) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID59786325
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1csc(-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C21H20ClNO3S/c1-3-25-21(24)14(2)18-13-27-20(23-18)17-11-16(22)9-10-19(17)26-12-15-7-5-4-6-8-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyWNHCFHLVTXHSOC-UHFFFAOYSA-N
XLogP5.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20984608
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1-thia-3-azacyclohexa-2,4,5-trien-4-yl]-2-methylpropanoate
CID 143316331
2-[2-[(3-chlorophenyl)methoxy]phenyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42866356
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
2-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 11977922
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
ethyl 2-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 59786363
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985
2-[2-(5-chloro-2-phenylmethoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22687001
2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
CID 175238710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate (CID 59786325) is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)c1csc(-c2cc(Cl)ccc2OCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is WNHCFHLVTXHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-3-25-21(24)14(2)18-13-27-20(23-18)17-11-16(22)9-10-19(17)26-12-15-7-5-4-6-8-15/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate?
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 401.92 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 59786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).