N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

C13H14N2OS2 — CID 847035

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16)
InChIKeyPYFYONWWATZIHY-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.26
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide (PubChem CID 847035) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
PubChem CID847035
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16)
InChIKeyPYFYONWWATZIHY-UHFFFAOYSA-N
XLogP3.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide (CID 847035) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
The InChIKey is PYFYONWWATZIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide has a molecular weight of 278.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 847035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).