4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate

C18H11Cl3NO3S- — CID 7895987

IUPAC4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)sc1C(=O)[O-]
InChIInChI=1S/C18H12Cl3NO3S/c1-9-16(18(23)24)26-17(22-9)11-4-2-10(3-5-11)8-25-15-13(20)6-12(19)7-14(15)21/h2-7H,8H2,1H3,(H,23,24)/p-1
InChIKeyYESHVSORORHQNR-UHFFFAOYSA-M
MW427.72 g/mol
LogP5.02
Rot. Bonds5

About 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 7895987) has the molecular formula C18H11Cl3NO3S- and a molecular weight of 427.72 g/mol. Its IUPAC name is 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
PubChem CID7895987
Molecular FormulaC18H11Cl3NO3S-
Molecular Weight427.72 g/mol
Exact Mass425.95
IUPAC Name4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)sc1C(=O)[O-]
InChIInChI=1S/C18H12Cl3NO3S/c1-9-16(18(23)24)26-17(22-9)11-4-2-10(3-5-11)8-25-15-13(20)6-12(19)7-14(15)21/h2-7H,8H2,1H3,(H,23,24)/p-1
InChIKeyYESHVSORORHQNR-UHFFFAOYSA-M
XLogP5.02
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745333
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
4-methyl-2-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745336
4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895985
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745206
2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7895978
4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980616
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980592
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42261961

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate (CID 7895987) is 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)sc1C(=O)[O-].
What is the InChIKey of 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is YESHVSORORHQNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12Cl3NO3S/c1-9-16(18(23)24)26-17(22-9)11-4-2-10(3-5-11)8-25-15-13(20)6-12(19)7-14(15)21/h2-7H,8H2,1H3,(H,23,24)/p-1.
What are the key properties of 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate?
4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 427.72 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7895987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).