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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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).