methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate

C18H21ClN2O5S — CID 166744021

IUPACmethyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)CCNC(=O)c2csc(C)n2)c(O)c1C
InChIInChI=1S/C18H21ClN2O5S/c1-9(5-6-20-17(23)14-8-27-11(3)21-14)26-16-13(19)7-12(18(24)25-4)10(2)15(16)22/h7-9,22H,5-6H2,1-4H3,(H,20,23)
InChIKeyYPVVQOBIHODKAA-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.49
Rot. Bonds7

About methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate

methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate (PubChem CID 166744021) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate
PubChem CID166744021
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Namemethyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)CCNC(=O)c2csc(C)n2)c(O)c1C
InChIInChI=1S/C18H21ClN2O5S/c1-9(5-6-20-17(23)14-8-27-11(3)21-14)26-16-13(19)7-12(18(24)25-4)10(2)15(16)22/h7-9,22H,5-6H2,1-4H3,(H,20,23)
InChIKeyYPVVQOBIHODKAA-UHFFFAOYSA-N
XLogP3.49
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate?
The IUPAC name of methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate (CID 166744021) is methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate.
What is the SMILES notation for methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate?
The canonical SMILES for methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate is COC(=O)c1cc(Cl)c(OC(C)CCNC(=O)c2csc(C)n2)c(O)c1C.
What is the InChIKey of methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate?
The InChIKey is YPVVQOBIHODKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-9(5-6-20-17(23)14-8-27-11(3)21-14)26-16-13(19)7-12(18(24)25-4)10(2)15(16)22/h7-9,22H,5-6H2,1-4H3,(H,20,23).
What are the key properties of methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate?
methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate has a molecular weight of 412.90 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-hydroxy-2-methyl-4-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]butan-2-yloxy]benzoate is sourced from PubChem (CID 166744021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).