(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide

C16H15N3O2S — CID 98470558

IUPAC(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccc(C)cc2C)s1
InChIInChI=1S/C16H15N3O2S/c1-9-4-5-11(10(2)6-9)16-19-8-13(22-16)14(20)12(7-17)15(21)18-3/h4-6,8,12H,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyFYEKSJSRODUJHR-LBPRGKRZSA-N
MW313.38 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide

(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide (PubChem CID 98470558) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide
PubChem CID98470558
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccc(C)cc2C)s1
InChIInChI=1S/C16H15N3O2S/c1-9-4-5-11(10(2)6-9)16-19-8-13(22-16)14(20)12(7-17)15(21)18-3/h4-6,8,12H,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyFYEKSJSRODUJHR-LBPRGKRZSA-N
XLogP2.50
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide (CID 98470558) is (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccc(C)cc2C)s1.
What is the InChIKey of (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide?
The InChIKey is FYEKSJSRODUJHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-9-4-5-11(10(2)6-9)16-19-8-13(22-16)14(20)12(7-17)15(21)18-3/h4-6,8,12H,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide?
(2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide has a molecular weight of 313.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[2-(2,4-dimethylphenyl)-1,3-thiazol-5-yl]-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98470558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).