(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate

C12H10F3N3O4S2 — CID 87581136

IUPAC(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate
SMILESNC(N)=NOS(=O)(=O)CC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3N3O4S2/c13-12(14,15)7-2-1-3-9-6(7)4-10(23-9)8(19)5-24(20,21)22-18-11(16)17/h1-4H,5H2,(H4,16,17,18)
InChIKeyHYEZITZXIDXURC-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.64
Rot. Bonds5

About (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate

(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate (PubChem CID 87581136) has the molecular formula C12H10F3N3O4S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate
PubChem CID87581136
Molecular FormulaC12H10F3N3O4S2
Molecular Weight381.36 g/mol
Exact Mass381.01
IUPAC Name(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate
SMILESNC(N)=NOS(=O)(=O)CC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3N3O4S2/c13-12(14,15)7-2-1-3-9-6(7)4-10(23-9)8(19)5-24(20,21)22-18-11(16)17/h1-4H,5H2,(H4,16,17,18)
InChIKeyHYEZITZXIDXURC-UHFFFAOYSA-N
XLogP1.64
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
CID 174534076
(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate
CID 57056907
methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115071886
4-amino-1-benzothiophene-2-carboxamide
CID 142819762
[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136614322
1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86693746
[[amino-[(4-iodo-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136657296
1-(4-methyl-1-benzothiophen-2-yl)propan-1-one
CID 22473751
4-(2H-triazol-4-yl)-1-benzothiophene-2-carboxamide
CID 123624865
[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 142933924
2-amino-6-(trifluoromethyl)benzenesulfonic acid
CID 23216666
[[amino-[[4-(2-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136650268

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate?
The IUPAC name of (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate (CID 87581136) is (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate.
What is the SMILES notation for (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate?
The canonical SMILES for (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate is NC(N)=NOS(=O)(=O)CC(=O)c1cc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate?
The InChIKey is HYEZITZXIDXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4S2/c13-12(14,15)7-2-1-3-9-6(7)4-10(23-9)8(19)5-24(20,21)22-18-11(16)17/h1-4H,5H2,(H4,16,17,18).
What are the key properties of (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate?
(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate has a molecular weight of 381.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate is sourced from PubChem (CID 87581136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).