N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline

C14H11ClN2S — CID 60671297

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
SMILESClc1cccc(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11ClN2S/c15-10-4-3-5-11(8-10)16-9-14-17-12-6-1-2-7-13(12)18-14/h1-8,16H,9H2
InChIKeyUASHEJVJWOEILM-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.56
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline

N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline (PubChem CID 60671297) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
PubChem CID60671297
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
SMILESClc1cccc(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11ClN2S/c15-10-4-3-5-11(8-10)16-9-14-17-12-6-1-2-7-13(12)18-14/h1-8,16H,9H2
InChIKeyUASHEJVJWOEILM-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
N-(1,3-benzothiazol-2-ylmethyl)-1,2-benzothiazol-5-amine
CID 164619471
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-2,3-dichlorobenzenesulfonamide
CID 32944413
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline (CID 60671297) is N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline is Clc1cccc(NCc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline?
The InChIKey is UASHEJVJWOEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-10-4-3-5-11(8-10)16-9-14-17-12-6-1-2-7-13(12)18-14/h1-8,16H,9H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline?
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline has a molecular weight of 274.78 g/mol, XLogP of 4.56, 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-chloroaniline is sourced from PubChem (CID 60671297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).