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

C16H18N4O3S — CID 135618374

IUPACethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3S/c1-4-23-16(22)17-15-13(11(3)20-24-15)10(2)18-19-14(21)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,22)(H,19,21)/b18-10+
InChIKeyQABSATZVFYEYKQ-VCHYOVAHSA-N
MW346.41 g/mol
LogP3.17
Rot. Bonds5

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

ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (PubChem CID 135618374) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
PubChem CID135618374
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nameethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3S/c1-4-23-16(22)17-15-13(11(3)20-24-15)10(2)18-19-14(21)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,22)(H,19,21)/b18-10+
InChIKeyQABSATZVFYEYKQ-VCHYOVAHSA-N
XLogP3.17
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.17
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-[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-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817379
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
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-ethylbenzamide
CID 9395248
ethyl 3-methyl-5-(phenoxycarbonylamino)-1,2-thiazole-4-carboxylate
CID 2820507
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
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-(3-methylbutoxy)benzamide
CID 9394261
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-[(4-chlorophenoxy)methyl]benzamide
CID 9392764
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate (CID 135618374) is ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=O)c1ccccc1.
What is the InChIKey of ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
The InChIKey is QABSATZVFYEYKQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-4-23-16(22)17-15-13(11(3)20-24-15)10(2)18-19-14(21)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,22)(H,19,21)/b18-10+.
What are the key properties of ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate?
ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate has a molecular weight of 346.41 g/mol, XLogP of 3.17, 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-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135618374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).