ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate

C17H20N4O3S — CID 9076028

IUPACethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1csc(N(C(C)=O)c2c(C)cccc2C)n1
InChIInChI=1S/C17H20N4O3S/c1-5-24-17(23)20-18-9-14-10-25-16(19-14)21(13(4)22)15-11(2)7-6-8-12(15)3/h6-10H,5H2,1-4H3,(H,20,23)/b18-9-
InChIKeyGXRXGMCGQPYMLE-NVMNQCDNSA-N
MW360.44 g/mol
LogP3.52
Rot. Bonds5

About ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate

ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate (PubChem CID 9076028) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate
PubChem CID9076028
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1csc(N(C(C)=O)c2c(C)cccc2C)n1
InChIInChI=1S/C17H20N4O3S/c1-5-24-17(23)20-18-9-14-10-25-16(19-14)21(13(4)22)15-11(2)7-6-8-12(15)3/h6-10H,5H2,1-4H3,(H,20,23)/b18-9-
InChIKeyGXRXGMCGQPYMLE-NVMNQCDNSA-N
XLogP3.52
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

N'-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]oxamide
CID 9120876
N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9072974
N-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9058415
N-[(Z)-[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]benzamide
CID 9058831
N-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9017311
N-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 9017330
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
CID 9071789
N-[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9013582
N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9175719
N'-[(Z)-[2-(N-acetylanilino)-1,3-thiazol-4-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351884

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate (CID 9076028) is ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate is CCOC(=O)N/N=C\c1csc(N(C(C)=O)c2c(C)cccc2C)n1.
What is the InChIKey of ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate?
The InChIKey is GXRXGMCGQPYMLE-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-5-24-17(23)20-18-9-14-10-25-16(19-14)21(13(4)22)15-11(2)7-6-8-12(15)3/h6-10H,5H2,1-4H3,(H,20,23)/b18-9-.
What are the key properties of ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate?
ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate has a molecular weight of 360.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 9076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).