N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline

C14H10ClFN2S — CID 60671832

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S/c15-10-7-9(16)5-6-11(10)17-8-14-18-12-3-1-2-4-13(12)19-14/h1-7,17H,8H2
InChIKeyLMRAEQCGYVGTRU-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.70
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline

N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline (PubChem CID 60671832) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
PubChem CID60671832
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S/c15-10-7-9(16)5-6-11(10)17-8-14-18-12-3-1-2-4-13(12)19-14/h1-7,17H,8H2
InChIKeyLMRAEQCGYVGTRU-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole
CID 95274723
2-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-fluoroaniline
CID 104921573
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-fluoroaniline
CID 43086158
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline (CID 60671832) is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline is Fc1ccc(NCc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline?
The InChIKey is LMRAEQCGYVGTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-10-7-9(16)5-6-11(10)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)-2-chloro-4-fluoroaniline?
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline has a molecular weight of 292.77 g/mol, XLogP of 4.70, 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)-2-chloro-4-fluoroaniline is sourced from PubChem (CID 60671832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).