4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline

C19H16N2S2 — CID 874299

IUPAC4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
SMILESCc1ccc2sc(-c3ccc(NCc4cccs4)cc3)nc2c1
InChIInChI=1S/C19H16N2S2/c1-13-4-9-18-17(11-13)21-19(23-18)14-5-7-15(8-6-14)20-12-16-3-2-10-22-16/h2-11,20H,12H2,1H3
InChIKeyGROPFIRWTVDBNI-UHFFFAOYSA-N
MW336.49 g/mol
LogP5.95
Rot. Bonds4

About 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline

4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline (PubChem CID 874299) has the molecular formula C19H16N2S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
PubChem CID874299
Molecular FormulaC19H16N2S2
Molecular Weight336.49 g/mol
Exact Mass336.08
IUPAC Name4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline
SMILESCc1ccc2sc(-c3ccc(NCc4cccs4)cc3)nc2c1
InChIInChI=1S/C19H16N2S2/c1-13-4-9-18-17(11-13)21-19(23-18)14-5-7-15(8-6-14)20-12-16-3-2-10-22-16/h2-11,20H,12H2,1H3
InChIKeyGROPFIRWTVDBNI-UHFFFAOYSA-N
XLogP5.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline (CID 874299) is 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline is Cc1ccc2sc(-c3ccc(NCc4cccs4)cc3)nc2c1.
What is the InChIKey of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is GROPFIRWTVDBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S2/c1-13-4-9-18-17(11-13)21-19(23-18)14-5-7-15(8-6-14)20-12-16-3-2-10-22-16/h2-11,20H,12H2,1H3.
What are the key properties of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline?
4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 336.49 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 874299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).