ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate

C20H15ClF3NO3S — CID 59786522

IUPACethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C20H15ClF3NO3S/c1-2-27-20(26)17-10-29-19(25-17)7-11-5-13(21)3-4-18(11)28-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyKLRBXGJQYDCLEJ-UHFFFAOYSA-N
MW441.86 g/mol
LogP5.56
Rot. Bonds7

About ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59786522) has the molecular formula C20H15ClF3NO3S and a molecular weight of 441.86 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID59786522
Molecular FormulaC20H15ClF3NO3S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Nameethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C20H15ClF3NO3S/c1-2-27-20(26)17-10-29-19(25-17)7-11-5-13(21)3-4-18(11)28-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3
InChIKeyKLRBXGJQYDCLEJ-UHFFFAOYSA-N
XLogP5.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
2-[[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786429
N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 59786385
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 59786522) is ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)cc2F)n1.
What is the InChIKey of ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KLRBXGJQYDCLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3S/c1-2-27-20(26)17-10-29-19(25-17)7-11-5-13(21)3-4-18(11)28-9-12-6-15(23)16(24)8-14(12)22/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 441.86 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59786522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).