ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate

C24H20ClN3O3S2 — CID 86631477

IUPACethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C)cs2)c1
InChIInChI=1S/C24H20ClN3O3S2/c1-3-30-23(29)16-9-10-19(25)20(11-16)31-21-12-18(33-17-7-5-4-6-8-17)13-26-22(21)28-24-27-15(2)14-32-24/h4-14H,3H2,1-2H3,(H,26,27,28)
InChIKeyNIHBYTKJROGNNS-UHFFFAOYSA-N
MW498.03 g/mol
LogP7.36
Rot. Bonds8

About ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate

ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate (PubChem CID 86631477) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate
PubChem CID86631477
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Nameethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C)cs2)c1
InChIInChI=1S/C24H20ClN3O3S2/c1-3-30-23(29)16-9-10-19(25)20(11-16)31-21-12-18(33-17-7-5-4-6-8-17)13-26-22(21)28-24-27-15(2)14-32-24/h4-14H,3H2,1-2H3,(H,26,27,28)
InChIKeyNIHBYTKJROGNNS-UHFFFAOYSA-N
XLogP7.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate (CID 86631477) is ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate is CCOC(=O)c1ccc(Cl)c(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C)cs2)c1.
What is the InChIKey of ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate?
The InChIKey is NIHBYTKJROGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-3-30-23(29)16-9-10-19(25)20(11-16)31-21-12-18(33-17-7-5-4-6-8-17)13-26-22(21)28-24-27-15(2)14-32-24/h4-14H,3H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate?
ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate has a molecular weight of 498.03 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]oxy]benzoate is sourced from PubChem (CID 86631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).