3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C20H18F3N5O6S — CID 135544345

IUPAC3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O
InChIInChI=1S/C20H18F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,29H,9H2,1-2H3,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyFXTHPKRPHQMUIB-INIZCTEOSA-N
MW513.45 g/mol
LogP2.18
Rot. Bonds4

About 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135544345) has the molecular formula C20H18F3N5O6S and a molecular weight of 513.45 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135544345
Molecular FormulaC20H18F3N5O6S
Molecular Weight513.45 g/mol
Exact Mass513.09
IUPAC Name3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O
InChIInChI=1S/C20H18F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,29H,9H2,1-2H3,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyFXTHPKRPHQMUIB-INIZCTEOSA-N
XLogP2.18
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135544345) is 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O.
What is the InChIKey of 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is FXTHPKRPHQMUIB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,29H,9H2,1-2H3,(H,24,26)(H,25,27)/t16-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 513.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135544345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).