N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline

C14H10Cl2N2S — CID 60671399

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
SMILESClc1cc(Cl)cc(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10Cl2N2S/c15-9-5-10(16)7-11(6-9)17-8-14-18-12-3-1-2-4-13(12)19-14/h1-7,17H,8H2
InChIKeyQZDXSEQKSBHCEF-UHFFFAOYSA-N
MW309.22 g/mol
LogP5.22
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline (PubChem CID 60671399) has the molecular formula C14H10Cl2N2S and a molecular weight of 309.22 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
PubChem CID60671399
Molecular FormulaC14H10Cl2N2S
Molecular Weight309.22 g/mol
Exact Mass307.99
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
SMILESClc1cc(Cl)cc(NCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10Cl2N2S/c15-9-5-10(16)7-11(6-9)17-8-14-18-12-3-1-2-4-13(12)19-14/h1-7,17H,8H2
InChIKeyQZDXSEQKSBHCEF-UHFFFAOYSA-N
XLogP5.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.22
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
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)-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)-2-(3,5-dichlorophenyl)-2-hydroxyacetamide
CID 154832723
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline (CID 60671399) is N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline is Clc1cc(Cl)cc(NCc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline?
The InChIKey is QZDXSEQKSBHCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2S/c15-9-5-10(16)7-11(6-9)17-8-14-18-12-3-1-2-4-13(12)19-14/h1-7,17H,8H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline?
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline has a molecular weight of 309.22 g/mol, XLogP of 5.22, 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)-3,5-dichloroaniline is sourced from PubChem (CID 60671399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).