methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate

C17H7Cl6NO2S — CID 134636605

IUPACmethyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H7Cl6NO2S/c1-26-17(25)15-14(6-2-8(18)12(22)9(19)3-6)24-16(27-15)7-4-10(20)13(23)11(21)5-7/h2-5H,1H3
InChIKeyBTHIYKJJORDAGJ-UHFFFAOYSA-N
MW502.03 g/mol
LogP8.18
Rot. Bonds3

About methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate

methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 134636605) has the molecular formula C17H7Cl6NO2S and a molecular weight of 502.03 g/mol. Its IUPAC name is methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID134636605
Molecular FormulaC17H7Cl6NO2S
Molecular Weight502.03 g/mol
Exact Mass498.83
IUPAC Namemethyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H7Cl6NO2S/c1-26-17(25)15-14(6-2-8(18)12(22)9(19)3-6)24-16(27-15)7-4-10(20)13(23)11(21)5-7/h2-5H,1H3
InChIKeyBTHIYKJJORDAGJ-UHFFFAOYSA-N
XLogP8.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 134617786
methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 5-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636661
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
CID 79073332
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 24951029
methyl 3-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636658
methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
CID 134636195
methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate (CID 134636605) is methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is BTHIYKJJORDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl6NO2S/c1-26-17(25)15-14(6-2-8(18)12(22)9(19)3-6)24-16(27-15)7-4-10(20)13(23)11(21)5-7/h2-5H,1H3.
What are the key properties of methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate?
methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 502.03 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134636605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).