N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C23H23ClN4OS — CID 58283707

IUPACN'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)cc1C
InChIInChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-10-16(3)22(11-15(20)2)29-23-19(13-25)21(27-30-23)12-17-6-8-18(24)9-7-17/h6-11,14H,5,12H2,1-4H3/b26-14+
InChIKeyNTDGMRLRJXICCB-VULFUBBASA-N
MW438.98 g/mol
LogP6.28
Rot. Bonds7

About N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58283707) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58283707
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC NameN'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)cc1C
InChIInChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-10-16(3)22(11-15(20)2)29-23-19(13-25)21(27-30-23)12-17-6-8-18(24)9-7-17/h6-11,14H,5,12H2,1-4H3/b26-14+
InChIKeyNTDGMRLRJXICCB-VULFUBBASA-N
XLogP6.28
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58283707) is N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccc(Cl)cc3)c2C#N)cc1C.
What is the InChIKey of N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NTDGMRLRJXICCB-VULFUBBASA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-10-16(3)22(11-15(20)2)29-23-19(13-25)21(27-30-23)12-17-6-8-18(24)9-7-17/h6-11,14H,5,12H2,1-4H3/b26-14+.
What are the key properties of N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 438.98 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-[(4-chlorophenyl)methyl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58283707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).