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

C15H9F3N4O3S — CID 67607080

IUPAC7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C15H9F3N4O3S/c16-15(17,18)8-5-10-12(11(6-8)22(24)25)26-14(21-10)13(23)20-7-9-3-1-2-4-19-9/h1-6H,7H2,(H,20,23)
InChIKeyBGHAJCZOYAIZAP-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.55
Rot. Bonds4

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

7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 67607080) has the molecular formula C15H9F3N4O3S and a molecular weight of 382.32 g/mol. Its IUPAC name is 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID67607080
Molecular FormulaC15H9F3N4O3S
Molecular Weight382.32 g/mol
Exact Mass382.03
IUPAC Name7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C15H9F3N4O3S/c16-15(17,18)8-5-10-12(11(6-8)22(24)25)26-14(21-10)13(23)20-7-9-3-1-2-4-19-9/h1-6H,7H2,(H,20,23)
InChIKeyBGHAJCZOYAIZAP-UHFFFAOYSA-N
XLogP3.55
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (CID 67607080) is 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is O=C(NCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is BGHAJCZOYAIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3S/c16-15(17,18)8-5-10-12(11(6-8)22(24)25)26-14(21-10)13(23)20-7-9-3-1-2-4-19-9/h1-6H,7H2,(H,20,23).
What are the key properties of 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 382.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 67607080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).