methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate

C11H14ClN3O2S — CID 106595421

IUPACmethyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C11H14ClN3O2S/c1-6(2)4-7(10(16)17-3)14-11-15-9(12)8(5-13)18-11/h6-7H,4H2,1-3H3,(H,14,15)
InChIKeyDKZGHMOHFDWCIY-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate

methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate (PubChem CID 106595421) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate
PubChem CID106595421
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Namemethyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C11H14ClN3O2S/c1-6(2)4-7(10(16)17-3)14-11-15-9(12)8(5-13)18-11/h6-7H,4H2,1-3H3,(H,14,15)
InChIKeyDKZGHMOHFDWCIY-UHFFFAOYSA-N
XLogP2.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate (CID 106595421) is methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc(Cl)c(C#N)s1.
What is the InChIKey of methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate?
The InChIKey is DKZGHMOHFDWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-6(2)4-7(10(16)17-3)14-11-15-9(12)8(5-13)18-11/h6-7H,4H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate?
methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate has a molecular weight of 287.77 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 106595421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).