[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate

C14H15F3N4O5S2 — CID 86664003

IUPAC[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
SMILESCCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(/C(C)=N\OC)c2s1
InChIInChI=1S/C14H15F3N4O5S2/c1-4-18-12(22)20-13-19-10-6-8(26-28(23,24)14(15,16)17)5-9(11(10)27-13)7(2)21-25-3/h5-6H,4H2,1-3H3,(H2,18,19,20,22)/b21-7-
InChIKeyVJEQAKABJGWOBP-YXSASFKJSA-N
MW440.43 g/mol
LogP3.04
Rot. Bonds6

About [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate

[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate (PubChem CID 86664003) has the molecular formula C14H15F3N4O5S2 and a molecular weight of 440.43 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
PubChem CID86664003
Molecular FormulaC14H15F3N4O5S2
Molecular Weight440.43 g/mol
Exact Mass440.04
IUPAC Name[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
SMILESCCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(/C(C)=N\OC)c2s1
InChIInChI=1S/C14H15F3N4O5S2/c1-4-18-12(22)20-13-19-10-6-8(26-28(23,24)14(15,16)17)5-9(11(10)27-13)7(2)21-25-3/h5-6H,4H2,1-3H3,(H2,18,19,20,22)/b21-7-
InChIKeyVJEQAKABJGWOBP-YXSASFKJSA-N
XLogP3.04
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylcarbamoylamino)-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 87222480
1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
CID 123556346
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
CID 86663999
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
CID 87276180
CID 87276180
1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea
CID 141332397
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 173035851
CID 89172846
CID 89172846
1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352835
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate (CID 86664003) is [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate is CCNC(=O)Nc1nc2cc(OS(=O)(=O)C(F)(F)F)cc(/C(C)=N\OC)c2s1.
What is the InChIKey of [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
The InChIKey is VJEQAKABJGWOBP-YXSASFKJSA-N. The full InChI is InChI=1S/C14H15F3N4O5S2/c1-4-18-12(22)20-13-19-10-6-8(26-28(23,24)14(15,16)17)5-9(11(10)27-13)7(2)21-25-3/h5-6H,4H2,1-3H3,(H2,18,19,20,22)/b21-7-.
What are the key properties of [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate?
[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate has a molecular weight of 440.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86664003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).