ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate

C12H11Cl3N2O3S — CID 2887367

IUPACethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3N2O3S/c1-2-19-10(18)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyKSLRQMFAYDXRIO-UHFFFAOYSA-N
MW369.66 g/mol
LogP4.36
Rot. Bonds4

About ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate

ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate (PubChem CID 2887367) has the molecular formula C12H11Cl3N2O3S and a molecular weight of 369.66 g/mol. Its IUPAC name is ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
PubChem CID2887367
Molecular FormulaC12H11Cl3N2O3S
Molecular Weight369.66 g/mol
Exact Mass367.96
IUPAC Nameethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3N2O3S/c1-2-19-10(18)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyKSLRQMFAYDXRIO-UHFFFAOYSA-N
XLogP4.36
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 54.36
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

3-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
CID 1102799
3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
CID 3107286
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
CID 3823164

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate (CID 2887367) is ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate is CCOC(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate?
The InChIKey is KSLRQMFAYDXRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O3S/c1-2-19-10(18)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,2H2,1H3,(H,17,18).
What are the key properties of ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate?
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate has a molecular weight of 369.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 2887367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).