3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline

C15H13ClN2S — CID 22148883

IUPAC3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCc1ccc2sc(Cc3ccc(N)cc3Cl)nc2c1
InChIInChI=1S/C15H13ClN2S/c1-9-2-5-14-13(6-9)18-15(19-14)7-10-3-4-11(17)8-12(10)16/h2-6,8H,7,17H2,1H3
InChIKeyJTDDVXAQAZBNQI-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.43
Rot. Bonds2

About 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline

3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 22148883) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID22148883
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
SMILESCc1ccc2sc(Cc3ccc(N)cc3Cl)nc2c1
InChIInChI=1S/C15H13ClN2S/c1-9-2-5-14-13(6-9)18-15(19-14)7-10-3-4-11(17)8-12(10)16/h2-6,8H,7,17H2,1H3
InChIKeyJTDDVXAQAZBNQI-UHFFFAOYSA-N
XLogP4.43
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline (CID 22148883) is 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline is Cc1ccc2sc(Cc3ccc(N)cc3Cl)nc2c1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is JTDDVXAQAZBNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-9-2-5-14-13(6-9)18-15(19-14)7-10-3-4-11(17)8-12(10)16/h2-6,8H,7,17H2,1H3.
What are the key properties of 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline?
3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 288.80 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 22148883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).