ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate

C19H24N4O4S — CID 135618313

IUPACethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C19H24N4O4S/c1-6-26-19(25)20-18-17(14(5)23-28-18)13(4)21-22-16(24)10-27-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3,(H,20,25)(H,22,24)/b21-13+
InChIKeyQILMAWHYBRVXGI-FYJGNVAPSA-N
MW404.49 g/mol
LogP3.56
Rot. Bonds7

About ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate

ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (PubChem CID 135618313) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
PubChem CID135618313
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Nameethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C19H24N4O4S/c1-6-26-19(25)20-18-17(14(5)23-28-18)13(4)21-22-16(24)10-27-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3,(H,20,25)(H,22,24)/b21-13+
InChIKeyQILMAWHYBRVXGI-FYJGNVAPSA-N
XLogP3.56
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.56
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

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817379
ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618374
2-(2,5-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 958391
2-(2,5-dimethylphenoxy)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3303808
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618358
ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135817384
2-(2,5-dimethylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 5015848
2-(2,5-dimethylphenoxy)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 55353088
2-(2,5-dimethylphenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 921075
2-(2,5-dimethylphenoxy)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]acetamide
CID 9316036
2-(2,5-dimethylphenoxy)-N-[(Z)-1-(2-fluorophenyl)ethylideneamino]acetamide
CID 7984935
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9393212

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (CID 135618313) is ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)COc1cc(C)ccc1C.
What is the InChIKey of ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The InChIKey is QILMAWHYBRVXGI-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-6-26-19(25)20-18-17(14(5)23-28-18)13(4)21-22-16(24)10-27-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3,(H,20,25)(H,22,24)/b21-13+.
What are the key properties of ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).