3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline

C14H11ClN2S — CID 50850300

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C14H11ClN2S/c1-8-9(4-2-6-11(8)16)14-17-13-10(15)5-3-7-12(13)18-14/h2-7H,16H2,1H3
InChIKeyHITFXSHTEFIODO-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.51
Rot. Bonds1

About 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline

3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline (PubChem CID 50850300) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
PubChem CID50850300
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C14H11ClN2S/c1-8-9(4-2-6-11(8)16)14-17-13-10(15)5-3-7-12(13)18-14/h2-7H,16H2,1H3
InChIKeyHITFXSHTEFIODO-UHFFFAOYSA-N
XLogP4.51
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.51
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-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline (CID 50850300) is 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline?
The InChIKey is HITFXSHTEFIODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c1-8-9(4-2-6-11(8)16)14-17-13-10(15)5-3-7-12(13)18-14/h2-7H,16H2,1H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline?
3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline has a molecular weight of 274.78 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline is sourced from PubChem (CID 50850300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).