2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate

C13H10Cl3N2O3S- — CID 9155901

IUPAC2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NCCOc2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl3N2O3S/c14-7-3-9(15)12(10(16)4-7)21-2-1-17-13-18-8(6-22-13)5-11(19)20/h3-4,6H,1-2,5H2,(H,17,18)(H,19,20)/p-1
InChIKeyGJTYUNKKUVTHOP-UHFFFAOYSA-M
MW380.66 g/mol
LogP2.89
Rot. Bonds7

About 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate

2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 9155901) has the molecular formula C13H10Cl3N2O3S- and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
PubChem CID9155901
Molecular FormulaC13H10Cl3N2O3S-
Molecular Weight380.66 g/mol
Exact Mass378.95
IUPAC Name2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NCCOc2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H11Cl3N2O3S/c14-7-3-9(15)12(10(16)4-7)21-2-1-17-13-18-8(6-22-13)5-11(19)20/h3-4,6H,1-2,5H2,(H,17,18)(H,19,20)/p-1
InChIKeyGJTYUNKKUVTHOP-UHFFFAOYSA-M
XLogP2.89
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155837
2-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 9154802
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155815
2-[2-[2-(4-chloro-3-methylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155942
2-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 9154786
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110532323
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
2-[2-[2-(3-methoxyphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155763
methyl 2-[2-(2-butoxyethylamino)-1,3-thiazol-4-yl]acetate
CID 80575758
2-[2-[2-(2-phenylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155947
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-thiazol-4-yl]acetate
CID 9149014
(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55335110

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate (CID 9155901) is 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate is O=C([O-])Cc1csc(NCCOc2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GJTYUNKKUVTHOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11Cl3N2O3S/c14-7-3-9(15)12(10(16)4-7)21-2-1-17-13-18-8(6-22-13)5-11(19)20/h3-4,6H,1-2,5H2,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate?
2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 380.66 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4,6-trichlorophenoxy)ethylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9155901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).