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

C15H17ClN4O2S — CID 135817384

IUPACethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O2S/c1-4-22-15(21)17-14-13(10(3)20-23-14)9(2)18-19-12-8-6-5-7-11(12)16/h5-8,19H,4H2,1-3H3,(H,17,21)/b18-9+
InChIKeyGXWBAWYAENXABE-GIJQJNRQSA-N
MW352.85 g/mol
LogP4.51
Rot. Bonds5

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

ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (PubChem CID 135817384) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
PubChem CID135817384
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Nameethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O2S/c1-4-22-15(21)17-14-13(10(3)20-23-14)9(2)18-19-12-8-6-5-7-11(12)16/h5-8,19H,4H2,1-3H3,(H,17,21)/b18-9+
InChIKeyGXWBAWYAENXABE-GIJQJNRQSA-N
XLogP4.51
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 54.51
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-[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
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817389
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-(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-(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
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
CID 154860919
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722061
ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
CID 79370989
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
ethyl 5-[2-(methoxymethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79371639

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (CID 135817384) is ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ccccc1Cl.
What is the InChIKey of ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The InChIKey is GXWBAWYAENXABE-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-4-22-15(21)17-14-13(10(3)20-23-14)9(2)18-19-12-8-6-5-7-11(12)16/h5-8,19H,4H2,1-3H3,(H,17,21)/b18-9+.
What are the key properties of ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate has a molecular weight of 352.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135817384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).