[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C18H13Cl3N2O5S — CID 23940659

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3cc(Cl)c(Cl)cc3Cl)sc2c1
InChIInChI=1S/C18H13Cl3N2O5S/c1-26-9-2-3-13-15(4-9)29-18(22-13)23-16(24)7-28-17(25)8-27-14-6-11(20)10(19)5-12(14)21/h2-6H,7-8H2,1H3,(H,22,23,24)
InChIKeyDSHGDPOCKDHKBN-UHFFFAOYSA-N
MW475.74 g/mol
LogP4.83
Rot. Bonds7

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 23940659) has the molecular formula C18H13Cl3N2O5S and a molecular weight of 475.74 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID23940659
Molecular FormulaC18H13Cl3N2O5S
Molecular Weight475.74 g/mol
Exact Mass473.96
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3cc(Cl)c(Cl)cc3Cl)sc2c1
InChIInChI=1S/C18H13Cl3N2O5S/c1-26-9-2-3-13-15(4-9)29-18(22-13)23-16(24)7-28-17(25)8-27-14-6-11(20)10(19)5-12(14)21/h2-6H,7-8H2,1H3,(H,22,23,24)
InChIKeyDSHGDPOCKDHKBN-UHFFFAOYSA-N
XLogP4.83
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.74
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23823732
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859848
2-(2-iodophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 38878359
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2393453
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 23940659) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is COc1ccc2nc(NC(=O)COC(=O)COc3cc(Cl)c(Cl)cc3Cl)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is DSHGDPOCKDHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O5S/c1-26-9-2-3-13-15(4-9)29-18(22-13)23-16(24)7-28-17(25)8-27-14-6-11(20)10(19)5-12(14)21/h2-6H,7-8H2,1H3,(H,22,23,24).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 475.74 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 23940659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).