4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline

C17H12N2S2 — CID 114910160

IUPAC4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline
SMILESNc1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1
InChIInChI=1S/C17H12N2S2/c18-13-7-5-11(6-8-13)17-19-14(10-20-17)16-9-12-3-1-2-4-15(12)21-16/h1-10H,18H2
InChIKeyWLPOOTLCLOCDLK-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.27
Rot. Bonds2

About 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline

4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline (PubChem CID 114910160) has the molecular formula C17H12N2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline
PubChem CID114910160
Molecular FormulaC17H12N2S2
Molecular Weight308.43 g/mol
Exact Mass308.04
IUPAC Name4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline
SMILESNc1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1
InChIInChI=1S/C17H12N2S2/c18-13-7-5-11(6-8-13)17-19-14(10-20-17)16-9-12-3-1-2-4-15(12)21-16/h1-10H,18H2
InChIKeyWLPOOTLCLOCDLK-UHFFFAOYSA-N
XLogP5.27
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline 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 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline?
The IUPAC name of 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline (CID 114910160) is 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline?
The canonical SMILES for 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline is Nc1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1.
What is the InChIKey of 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline?
The InChIKey is WLPOOTLCLOCDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S2/c18-13-7-5-11(6-8-13)17-19-14(10-20-17)16-9-12-3-1-2-4-15(12)21-16/h1-10H,18H2.
What are the key properties of 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline?
4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline has a molecular weight of 308.43 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-2-yl)-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 114910160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).