7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

C16H11F3N4O3S — CID 67608679

IUPAC7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)9-7-11-13(12(8-9)23(25)26)27-15(22-11)14(24)21-6-4-10-3-1-2-5-20-10/h1-3,5,7-8H,4,6H2,(H,21,24)
InChIKeyMHGZELYDXJQINQ-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.59
Rot. Bonds5

About 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 67608679) has the molecular formula C16H11F3N4O3S and a molecular weight of 396.35 g/mol. Its IUPAC name is 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID67608679
Molecular FormulaC16H11F3N4O3S
Molecular Weight396.35 g/mol
Exact Mass396.05
IUPAC Name7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)9-7-11-13(12(8-9)23(25)26)27-15(22-11)14(24)21-6-4-10-3-1-2-5-20-10/h1-3,5,7-8H,4,6H2,(H,21,24)
InChIKeyMHGZELYDXJQINQ-UHFFFAOYSA-N
XLogP3.59
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.59
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'}

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Related Compounds

7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607080
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607039
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 112530264
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 170783587
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
5-bromo-N-(2-pyridin-2-ylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 175367392
N-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 46652635
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
N-(2-pyridin-2-ylethyl)-5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 39898328

Frequently Asked Questions

What is the IUPAC name of 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (CID 67608679) is 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is O=C(NCCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is MHGZELYDXJQINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3S/c17-16(18,19)9-7-11-13(12(8-9)23(25)26)27-15(22-11)14(24)21-6-4-10-3-1-2-5-20-10/h1-3,5,7-8H,4,6H2,(H,21,24).
What are the key properties of 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 396.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 67608679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).