[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate

C21H21N3O3S — CID 7671059

IUPAC[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)/N=c1\sccn1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)13-24-11-12-28-21(24)23-19(25)14-27-20(26)17-5-3-4-6-18(17)22-2/h3-12,22H,13-14H2,1-2H3/b23-21-
InChIKeyOGGCKBRIMRUHLB-LNVKXUELSA-N
MW395.48 g/mol
LogP3.23
Rot. Bonds6

About [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 7671059) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID7671059
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)/N=c1\sccn1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)13-24-11-12-28-21(24)23-19(25)14-27-20(26)17-5-3-4-6-18(17)22-2/h3-12,22H,13-14H2,1-2H3/b23-21-
InChIKeyOGGCKBRIMRUHLB-LNVKXUELSA-N
XLogP3.23
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019485
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-(2-oxo-1-pyridinyl)acetamide
CID 24660441
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98421146
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 16515903
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556646
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135557943
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 154858750
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide
CID 24653558
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
ethyl 2-[[1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]benzoate
CID 110382640

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate (CID 7671059) is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)/N=c1\sccn1Cc1ccc(C)cc1.
What is the InChIKey of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is OGGCKBRIMRUHLB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)13-24-11-12-28-21(24)23-19(25)14-27-20(26)17-5-3-4-6-18(17)22-2/h3-12,22H,13-14H2,1-2H3/b23-21-.
What are the key properties of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 7671059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).