N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline

C15H13ClN2S — CID 2378342

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2S/c1-10-11(16)5-4-7-12(10)17-9-15-18-13-6-2-3-8-14(13)19-15/h2-8,17H,9H2,1H3
InChIKeyAOYYSKVPHDSACA-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.87
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline

N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline (PubChem CID 2378342) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline
PubChem CID2378342
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2S/c1-10-11(16)5-4-7-12(10)17-9-15-18-13-6-2-3-8-14(13)19-15/h2-8,17H,9H2,1H3
InChIKeyAOYYSKVPHDSACA-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline (CID 2378342) is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline?
The InChIKey is AOYYSKVPHDSACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-10-11(16)5-4-7-12(10)17-9-15-18-13-6-2-3-8-14(13)19-15/h2-8,17H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline?
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline has a molecular weight of 288.80 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-2-methylaniline is sourced from PubChem (CID 2378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).