4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline

C18H14N2S2 — CID 699457

IUPAC4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
SMILESc1csc(CNc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C18H14N2S2/c1-2-6-17-16(5-1)20-18(22-17)13-7-9-14(10-8-13)19-12-15-4-3-11-21-15/h1-11,19H,12H2
InChIKeyBZDKQUKITHZKAZ-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.64
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline

4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline (PubChem CID 699457) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
PubChem CID699457
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
SMILESc1csc(CNc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C18H14N2S2/c1-2-6-17-16(5-1)20-18(22-17)13-7-9-14(10-8-13)19-12-15-4-3-11-21-15/h1-11,19H,12H2
InChIKeyBZDKQUKITHZKAZ-UHFFFAOYSA-N
XLogP5.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)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-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline (CID 699457) is 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline is c1csc(CNc2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is BZDKQUKITHZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-2-6-17-16(5-1)20-18(22-17)13-7-9-14(10-8-13)19-12-15-4-3-11-21-15/h1-11,19H,12H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 322.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 699457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).