N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline

C16H15IN2S — CID 43228564

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2nc3ccccc3s2)cc1I
InChIInChI=1S/C16H15IN2S/c1-10-7-8-12(9-13(10)17)18-11(2)16-19-14-5-3-4-6-15(14)20-16/h3-9,11,18H,1-2H3
InChIKeyMKBDZTNPMFQXOB-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.38
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline (PubChem CID 43228564) has the molecular formula C16H15IN2S and a molecular weight of 394.28 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
PubChem CID43228564
Molecular FormulaC16H15IN2S
Molecular Weight394.28 g/mol
Exact Mass394.00
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2nc3ccccc3s2)cc1I
InChIInChI=1S/C16H15IN2S/c1-10-7-8-12(9-13(10)17)18-11(2)16-19-14-5-3-4-6-15(14)20-16/h3-9,11,18H,1-2H3
InChIKeyMKBDZTNPMFQXOB-UHFFFAOYSA-N
XLogP5.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoroaniline
CID 43721521
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-5-methylaniline
CID 107582078
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfanylaniline
CID 43177642
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-chloro-2-methylaniline
CID 43078348
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
CID 60930843
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline (CID 43228564) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline is Cc1ccc(NC(C)c2nc3ccccc3s2)cc1I.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline?
The InChIKey is MKBDZTNPMFQXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2S/c1-10-7-8-12(9-13(10)17)18-11(2)16-19-14-5-3-4-6-15(14)20-16/h3-9,11,18H,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline has a molecular weight of 394.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 43228564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).