N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide

C18H15N3O2S — CID 11854228

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C18H15N3O2S/c22-18(15-11-12-5-1-3-7-14(12)23-15)20-10-9-19-17-13-6-2-4-8-16(13)24-21-17/h1-8,11H,9-10H2,(H,19,21)(H,20,22)
InChIKeyAQQPBNNCLUEFDJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.88
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 11854228) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide
PubChem CID11854228
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C18H15N3O2S/c22-18(15-11-12-5-1-3-7-14(12)23-15)20-10-9-19-17-13-6-2-4-8-16(13)24-21-17/h1-8,11H,9-10H2,(H,19,21)(H,20,22)
InChIKeyAQQPBNNCLUEFDJ-UHFFFAOYSA-N
XLogP3.88
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide (CID 11854228) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc2ccccc2o1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is AQQPBNNCLUEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-18(15-11-12-5-1-3-7-14(12)23-15)20-10-9-19-17-13-6-2-4-8-16(13)24-21-17/h1-8,11H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11854228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).