2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide

C22H23ClN4O3S — CID 6272239

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cc2csc(N)n2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H23ClN4O3S/c1-13-6-18(7-14(2)21(13)23)30-11-16-8-15(4-5-19(16)29-3)10-25-27-20(28)9-17-12-31-22(24)26-17/h4-8,10,12H,9,11H2,1-3H3,(H2,24,26)(H,27,28)/b25-10-
InChIKeyHLSIAIINHNUUIC-MRUKODCESA-N
MW458.97 g/mol
LogP4.28
Rot. Bonds8

About 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide (PubChem CID 6272239) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
PubChem CID6272239
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cc2csc(N)n2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H23ClN4O3S/c1-13-6-18(7-14(2)21(13)23)30-11-16-8-15(4-5-19(16)29-3)10-25-27-20(28)9-17-12-31-22(24)26-17/h4-8,10,12H,9,11H2,1-3H3,(H2,24,26)(H,27,28)/b25-10-
InChIKeyHLSIAIINHNUUIC-MRUKODCESA-N
XLogP4.28
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338974
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617609
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110340765
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N'-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
CID 4522719
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338738
N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19660440
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 110337317
methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 110337942
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 98091571

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide (CID 6272239) is 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)Cc2csc(N)n2)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is HLSIAIINHNUUIC-MRUKODCESA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-13-6-18(7-14(2)21(13)23)30-11-16-8-15(4-5-19(16)29-3)10-25-27-20(28)9-17-12-31-22(24)26-17/h4-8,10,12H,9,11H2,1-3H3,(H2,24,26)(H,27,28)/b25-10-.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 458.97 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 6272239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).