N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C18H21N3O4S3 — CID 3244457

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1
InChIInChI=1S/C18H21N3O4S3/c1-4-25-12-7-8-13-14(10-12)27-18(19-13)20-17(22)16(11(2)3)21-28(23,24)15-6-5-9-26-15/h5-11,16,21H,4H2,1-3H3,(H,19,20,22)
InChIKeyBAICABIORUBNLY-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.70
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 3244457) has the molecular formula C18H21N3O4S3 and a molecular weight of 439.58 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID3244457
Molecular FormulaC18H21N3O4S3
Molecular Weight439.58 g/mol
Exact Mass439.07
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1
InChIInChI=1S/C18H21N3O4S3/c1-4-25-12-7-8-13-14(10-12)27-18(19-13)20-17(22)16(11(2)3)21-28(23,24)15-6-5-9-26-15/h5-11,16,21H,4H2,1-3H3,(H,19,20,22)
InChIKeyBAICABIORUBNLY-UHFFFAOYSA-N
XLogP3.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 3244457) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is BAICABIORUBNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S3/c1-4-25-12-7-8-13-14(10-12)27-18(19-13)20-17(22)16(11(2)3)21-28(23,24)15-6-5-9-26-15/h5-11,16,21H,4H2,1-3H3,(H,19,20,22).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 439.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 3244457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).