N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide

C17H12N2OS2 — CID 2108377

IUPACN-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C17H12N2OS2/c20-15(10-12-5-3-9-21-12)18-17-19-16-13-6-2-1-4-11(13)7-8-14(16)22-17/h1-9H,10H2,(H,18,19,20)
InChIKeyGUAHYFKDIIHKAG-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.69
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide

N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide (PubChem CID 2108377) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide
PubChem CID2108377
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C17H12N2OS2/c20-15(10-12-5-3-9-21-12)18-17-19-16-13-6-2-1-4-11(13)7-8-14(16)22-17/h1-9H,10H2,(H,18,19,20)
InChIKeyGUAHYFKDIIHKAG-UHFFFAOYSA-N
XLogP4.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.69
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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Related Compounds

Ska-31
CID 94880
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 8892653
N-Naphtho[1,2-d]thiazol-2-yl-acetamide
CID 808687
3-acetamido-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 2114353
N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-phenylpropanamide
CID 2409677
N-(1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 8379104
(2S)-2-amino-N-{5-thia-3-azatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),3,7,9,11-hexaen-4-yl}propanamide
CID 23646359
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-thienyl)acetamide
CID 836334
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2218666
4-(Benzo[d]thiazol-2-yl)-N-(6-methylbenzo[d]thiazol-2-yl)butanamide
CID 2567894
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3369244

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide (CID 2108377) is N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide?
The InChIKey is GUAHYFKDIIHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c20-15(10-12-5-3-9-21-12)18-17-19-16-13-6-2-1-4-11(13)7-8-14(16)22-17/h1-9H,10H2,(H,18,19,20).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide?
N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide has a molecular weight of 324.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 2108377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).