ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

C16H20N4O2S — CID 135817379

IUPACethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccc(C)cc1
InChIInChI=1S/C16H20N4O2S/c1-5-22-16(21)17-15-14(12(4)20-23-15)11(3)18-19-13-8-6-10(2)7-9-13/h6-9,19H,5H2,1-4H3,(H,17,21)/b18-11+
InChIKeyJDXSHONXPABRCP-WOJGMQOQSA-N
MW332.43 g/mol
LogP4.16
Rot. Bonds5

About ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (PubChem CID 135817379) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
PubChem CID135817379
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccc(C)cc1
InChIInChI=1S/C16H20N4O2S/c1-5-22-16(21)17-15-14(12(4)20-23-15)11(3)18-19-13-8-6-10(2)7-9-13/h6-9,19H,5H2,1-4H3,(H,17,21)/b18-11+
InChIKeyJDXSHONXPABRCP-WOJGMQOQSA-N
XLogP4.16
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135817384
ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618374
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817389
ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618313
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618358
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618342
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate
CID 71620836
ethyl 3-methyl-5-(phenoxycarbonylamino)-1,2-thiazole-4-carboxylate
CID 2820507
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
ethyl 2,3-bis[(4-methylphenyl)hydrazinylidene]propanoate
CID 71428518
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (CID 135817379) is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccc(C)cc1.
What is the InChIKey of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The InChIKey is JDXSHONXPABRCP-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-5-22-16(21)17-15-14(12(4)20-23-15)11(3)18-19-13-8-6-10(2)7-9-13/h6-9,19H,5H2,1-4H3,(H,17,21)/b18-11+.
What are the key properties of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate has a molecular weight of 332.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).