N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C19H15F4N3O3S — CID 2236478

IUPACN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2s1
InChIInChI=1S/C19H15F4N3O3S/c1-3-4-11(27)26-19-25-9-6-5-8(7-10(9)30-19)24-18(28)12-13(20)15(22)17(29-2)16(23)14(12)21/h5-7H,3-4H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyRIRKAHBFVXPFKB-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.85
Rot. Bonds6

About N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 2236478) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID2236478
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2s1
InChIInChI=1S/C19H15F4N3O3S/c1-3-4-11(27)26-19-25-9-6-5-8(7-10(9)30-19)24-18(28)12-13(20)15(22)17(29-2)16(23)14(12)21/h5-7H,3-4H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyRIRKAHBFVXPFKB-UHFFFAOYSA-N
XLogP4.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 2236478) is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is CCCC(=O)Nc1nc2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2s1.
What is the InChIKey of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is RIRKAHBFVXPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c1-3-4-11(27)26-19-25-9-6-5-8(7-10(9)30-19)24-18(28)12-13(20)15(22)17(29-2)16(23)14(12)21/h5-7H,3-4H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 441.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 2236478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).