N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

C15H11F3N4O2S2 — CID 86681218

IUPACN-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESCSc1nc2ccc(CNc3ncc(C(F)(F)F)cc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C15H11F3N4O2S2/c1-25-14-21-10-3-2-8(4-12(10)26-14)6-19-13-11(22(23)24)5-9(7-20-13)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyAPECANXUNACEQS-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.95
Rot. Bonds5

About N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 86681218) has the molecular formula C15H11F3N4O2S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
PubChem CID86681218
Molecular FormulaC15H11F3N4O2S2
Molecular Weight400.41 g/mol
Exact Mass400.03
IUPAC NameN-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESCSc1nc2ccc(CNc3ncc(C(F)(F)F)cc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C15H11F3N4O2S2/c1-25-14-21-10-3-2-8(4-12(10)26-14)6-19-13-11(22(23)24)5-9(7-20-13)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyAPECANXUNACEQS-UHFFFAOYSA-N
XLogP4.95
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (CID 86681218) is N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is CSc1nc2ccc(CNc3ncc(C(F)(F)F)cc3[N+](=O)[O-])cc2s1.
What is the InChIKey of N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is APECANXUNACEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S2/c1-25-14-21-10-3-2-8(4-12(10)26-14)6-19-13-11(22(23)24)5-9(7-20-13)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 400.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 86681218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).