4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline

C14H10Cl2N2OS — CID 104630885

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(OCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H10Cl2N2OS/c15-9-5-8(17)6-10(16)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2
InChIKeyPWGXFGYRPYEAIZ-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.76
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline

4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline (PubChem CID 104630885) has the molecular formula C14H10Cl2N2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
PubChem CID104630885
Molecular FormulaC14H10Cl2N2OS
Molecular Weight325.22 g/mol
Exact Mass323.99
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(OCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H10Cl2N2OS/c15-9-5-8(17)6-10(16)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2
InChIKeyPWGXFGYRPYEAIZ-UHFFFAOYSA-N
XLogP4.76
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
CID 104630888
[2-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 104631328
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
CID 102724262
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
2-[(5-chloroquinolin-8-yl)oxymethyl]-1,3-benzothiazole
CID 8537265
3,5-dichloro-4-(quinolin-4-ylmethoxy)aniline
CID 79234359
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
2-(1,3-benzothiazol-2-ylmethoxy)-6-chlorobenzaldehyde
CID 104631097
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline (CID 104630885) is 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline is Nc1cc(Cl)c(OCc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline?
The InChIKey is PWGXFGYRPYEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2OS/c15-9-5-8(17)6-10(16)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline?
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline has a molecular weight of 325.22 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline is sourced from PubChem (CID 104630885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).