2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

C17H12F3N3O4S — CID 39055134

IUPAC2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)9-27-11-5-6-12-14(8-11)28-16(21-12)22-15(24)7-10-3-1-2-4-13(10)23(25)26/h1-6,8H,7,9H2,(H,21,22,24)
InChIKeyNSIFUUBCBXBDMI-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.33
Rot. Bonds6

About 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 39055134) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID39055134
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)9-27-11-5-6-12-14(8-11)28-16(21-12)22-15(24)7-10-3-1-2-4-13(10)23(25)26/h1-6,8H,7,9H2,(H,21,22,24)
InChIKeyNSIFUUBCBXBDMI-UHFFFAOYSA-N
XLogP4.33
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide
CID 78869403
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719212
2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
CID 55655843
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054968
3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054988
2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055041
5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 55764150

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 39055134) is 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc(OCC(F)(F)F)cc2s1.
What is the InChIKey of 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NSIFUUBCBXBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)9-27-11-5-6-12-14(8-11)28-16(21-12)22-15(24)7-10-3-1-2-4-13(10)23(25)26/h1-6,8H,7,9H2,(H,21,22,24).
What are the key properties of 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 411.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 39055134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).