N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C23H23ClN4OS — CID 66690692

IUPACN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)c3ccccc3)c2C#N)cc1Cl
InChIInChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-11-15(2)21(12-19(20)24)29-23-18(13-25)22(27-30-23)16(3)17-9-7-6-8-10-17/h6-12,14,16H,5H2,1-4H3/b26-14+
InChIKeyJKQLXUCRRIDNKB-VULFUBBASA-N
MW438.98 g/mol
LogP6.53
Rot. Bonds7

About N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690692) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66690692
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC NameN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)c3ccccc3)c2C#N)cc1Cl
InChIInChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-11-15(2)21(12-19(20)24)29-23-18(13-25)22(27-30-23)16(3)17-9-7-6-8-10-17/h6-12,14,16H,5H2,1-4H3/b26-14+
InChIKeyJKQLXUCRRIDNKB-VULFUBBASA-N
XLogP6.53
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 ≤ 56.53
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'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690692) is N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)c3ccccc3)c2C#N)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is JKQLXUCRRIDNKB-VULFUBBASA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-5-28(4)14-26-20-11-15(2)21(12-19(20)24)29-23-18(13-25)22(27-30-23)16(3)17-9-7-6-8-10-17/h6-12,14,16H,5H2,1-4H3/b26-14+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 438.98 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).