N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide

C18H12N2OS2 — CID 2880652

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIInChI=1S/C18H12N2OS2/c21-17(16-9-4-10-22-16)19-13-6-3-5-12(11-13)18-20-14-7-1-2-8-15(14)23-18/h1-11H,(H,19,21)
InChIKeyZHAAIURCQLUGPE-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.28
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 2880652) has the molecular formula C18H12N2OS2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID2880652
Molecular FormulaC18H12N2OS2
Molecular Weight336.44 g/mol
Exact Mass336.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIInChI=1S/C18H12N2OS2/c21-17(16-9-4-10-22-16)19-13-6-3-5-12(11-13)18-20-14-7-1-2-8-15(14)23-18/h1-11H,(H,19,21)
InChIKeyZHAAIURCQLUGPE-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]benzohydrazide
CID 2435403
2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
3-[2-(Thiophen-3-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 10286404
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 726754
N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
CID 2809628
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
5-Ethyl-6-methyl-3-((2-benzothiazolyl)ethyl)-2-pyridinone
CID 453438

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide (CID 2880652) is N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is ZHAAIURCQLUGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS2/c21-17(16-9-4-10-22-16)19-13-6-3-5-12(11-13)18-20-14-7-1-2-8-15(14)23-18/h1-11H,(H,19,21).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2880652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).