(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C18H17N5S — CID 8812378

IUPAC(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C18H17N5S/c1-13-11-24-18(22-13)16(9-19)10-21-14(2)15-3-5-17(6-4-15)23-8-7-20-12-23/h3-8,10-12,14,16H,1-2H3/b21-10+/t14-,16-/m0/s1
InChIKeyKGYGZEVNJJNALT-AHVSIXQMSA-N
MW335.44 g/mol
LogP4.08
Rot. Bonds5

About (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812378) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8812378
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)n1
InChIInChI=1S/C18H17N5S/c1-13-11-24-18(22-13)16(9-19)10-21-14(2)15-3-5-17(6-4-15)23-8-7-20-12-23/h3-8,10-12,14,16H,1-2H3/b21-10+/t14-,16-/m0/s1
InChIKeyKGYGZEVNJJNALT-AHVSIXQMSA-N
XLogP4.08
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812378) is (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@@H](C#N)/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)n1.
What is the InChIKey of (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is KGYGZEVNJJNALT-AHVSIXQMSA-N. The full InChI is InChI=1S/C18H17N5S/c1-13-11-24-18(22-13)16(9-19)10-21-14(2)15-3-5-17(6-4-15)23-8-7-20-12-23/h3-8,10-12,14,16H,1-2H3/b21-10+/t14-,16-/m0/s1.
What are the key properties of (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 335.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).