ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate

C13H15F6N3O2S — CID 3804716

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O2S/c1-2-24-10(23)22-11(12(14,15)16,13(17,18)19)21-9-20-7-5-3-4-6-8(7)25-9/h2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyGNVVRDOMZOYRGH-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.00
Rot. Bonds4

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate (PubChem CID 3804716) has the molecular formula C13H15F6N3O2S and a molecular weight of 391.34 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate
PubChem CID3804716
Molecular FormulaC13H15F6N3O2S
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O2S/c1-2-24-10(23)22-11(12(14,15)16,13(17,18)19)21-9-20-7-5-3-4-6-8(7)25-9/h2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyGNVVRDOMZOYRGH-UHFFFAOYSA-N
XLogP4.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate (CID 3804716) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate is CCOC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate?
The InChIKey is GNVVRDOMZOYRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O2S/c1-2-24-10(23)22-11(12(14,15)16,13(17,18)19)21-9-20-7-5-3-4-6-8(7)25-9/h2-6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate has a molecular weight of 391.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 3804716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).