ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate

C8H11Cl3N2O2S2 — CID 3823164

IUPACethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
SMILESCCOC(=O)NC(SC1=NCCS1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N2O2S2/c1-2-15-6(14)13-5(8(9,10)11)17-7-12-3-4-16-7/h5H,2-4H2,1H3,(H,13,14)
InChIKeyXWXKLHYUVREYOZ-UHFFFAOYSA-N
MW337.68 g/mol
LogP3.26
Rot. Bonds3

About ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate

ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate (PubChem CID 3823164) has the molecular formula C8H11Cl3N2O2S2 and a molecular weight of 337.68 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
PubChem CID3823164
Molecular FormulaC8H11Cl3N2O2S2
Molecular Weight337.68 g/mol
Exact Mass335.93
IUPAC Nameethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
SMILESCCOC(=O)NC(SC1=NCCS1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N2O2S2/c1-2-15-6(14)13-5(8(9,10)11)17-7-12-3-4-16-7/h5H,2-4H2,1H3,(H,13,14)
InChIKeyXWXKLHYUVREYOZ-UHFFFAOYSA-N
XLogP3.26
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
CID 2132794
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
ethyl 2-[2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 6463655
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)butanamide
CID 2939890
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butan-1-one
CID 23773389
N-[(1S)-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-oxo-2-phenylethyl]benzamide
CID 1243092
N'-acetyl-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetohydrazide
CID 9373062
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-methylphenyl)acetamide
CID 861411
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate (CID 3823164) is ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate is CCOC(=O)NC(SC1=NCCS1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
The InChIKey is XWXKLHYUVREYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N2O2S2/c1-2-15-6(14)13-5(8(9,10)11)17-7-12-3-4-16-7/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate has a molecular weight of 337.68 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 3823164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).