N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide

C18H21N3O4S4 — CID 3240180

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1
InChIInChI=1S/C18H21N3O4S4/c1-3-25-12-6-7-13-15(11-12)28-18(19-13)20-17(22)14(8-10-26-2)21-29(23,24)16-5-4-9-27-16/h4-7,9,11,14,21H,3,8,10H2,1-2H3,(H,19,20,22)
InChIKeyKPBWPXVBDFIAQF-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.80
Rot. Bonds10

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 3240180) has the molecular formula C18H21N3O4S4 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID3240180
Molecular FormulaC18H21N3O4S4
Molecular Weight471.65 g/mol
Exact Mass471.04
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1
InChIInChI=1S/C18H21N3O4S4/c1-3-25-12-6-7-13-15(11-12)28-18(19-13)20-17(22)14(8-10-26-2)21-29(23,24)16-5-4-9-27-16/h4-7,9,11,14,21H,3,8,10H2,1-2H3,(H,19,20,22)
InChIKeyKPBWPXVBDFIAQF-UHFFFAOYSA-N
XLogP3.80
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 3240180) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide is CCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is KPBWPXVBDFIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S4/c1-3-25-12-6-7-13-15(11-12)28-18(19-13)20-17(22)14(8-10-26-2)21-29(23,24)16-5-4-9-27-16/h4-7,9,11,14,21H,3,8,10H2,1-2H3,(H,19,20,22).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 471.65 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 3240180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).