5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one

C18H14F3N5O3S — CID 135352739

IUPAC5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
SMILESCN(/N=C/c1ccc2[nH]c(=O)n(CC(F)(F)F)c2c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F3N5O3S/c1-25(16-12-4-2-3-5-15(12)30(28,29)24-16)22-9-11-6-7-13-14(8-11)26(17(27)23-13)10-18(19,20)21/h2-9H,10H2,1H3,(H,23,27)/b22-9+
InChIKeyZNWDDRKACACVIF-LSFURLLWSA-N
MW437.40 g/mol
LogP2.31
Rot. Bonds3

About 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one

5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one (PubChem CID 135352739) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
PubChem CID135352739
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC Name5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
SMILESCN(/N=C/c1ccc2[nH]c(=O)n(CC(F)(F)F)c2c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F3N5O3S/c1-25(16-12-4-2-3-5-15(12)30(28,29)24-16)22-9-11-6-7-13-14(8-11)26(17(27)23-13)10-18(19,20)21/h2-9H,10H2,1H3,(H,23,27)/b22-9+
InChIKeyZNWDDRKACACVIF-LSFURLLWSA-N
XLogP2.31
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one (CID 135352739) is 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one is CN(/N=C/c1ccc2[nH]c(=O)n(CC(F)(F)F)c2c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The InChIKey is ZNWDDRKACACVIF-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c1-25(16-12-4-2-3-5-15(12)30(28,29)24-16)22-9-11-6-7-13-14(8-11)26(17(27)23-13)10-18(19,20)21/h2-9H,10H2,1H3,(H,23,27)/b22-9+.
What are the key properties of 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one has a molecular weight of 437.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 135352739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).