[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate

C11H10F3N3O4S2 — CID 59603077

IUPAC[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
SMILESCCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H10F3N3O4S2/c1-2-15-9(18)17-10-16-7-5-6(3-4-8(7)22-10)21-23(19,20)11(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17,18)
InChIKeyXDXSCGZEHJYDGD-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.67
Rot. Bonds4

About [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate

[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate (PubChem CID 59603077) has the molecular formula C11H10F3N3O4S2 and a molecular weight of 369.35 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
PubChem CID59603077
Molecular FormulaC11H10F3N3O4S2
Molecular Weight369.35 g/mol
Exact Mass369.01
IUPAC Name[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
SMILESCCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C11H10F3N3O4S2/c1-2-15-9(18)17-10-16-7-5-6(3-4-8(7)22-10)21-23(19,20)11(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17,18)
InChIKeyXDXSCGZEHJYDGD-UHFFFAOYSA-N
XLogP2.67
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 86664003
[2-(ethylcarbamoylamino)-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 87222480
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
CID 89172846
CID 89172846
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 3630759
ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
CID 87553673
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 130313053
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
CID 86663999

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate (CID 59603077) is [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate is CCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)ccc2s1.
What is the InChIKey of [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The InChIKey is XDXSCGZEHJYDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4S2/c1-2-15-9(18)17-10-16-7-5-6(3-4-8(7)22-10)21-23(19,20)11(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate has a molecular weight of 369.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59603077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).