4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline

C14H10ClFN2S — CID 60836038

IUPAC4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H10ClFN2S/c15-9-1-4-11(5-2-9)17-8-14-18-12-7-10(16)3-6-13(12)19-14/h1-7,17H,8H2
InChIKeyZBRQBDCKIXSQHH-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.70
Rot. Bonds3

About 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline

4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 60836038) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID60836038
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H10ClFN2S/c15-9-1-4-11(5-2-9)17-8-14-18-12-7-10(16)3-6-13(12)19-14/h1-7,17H,8H2
InChIKeyZBRQBDCKIXSQHH-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

N-[(4-chlorophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 43306392
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
CID 19439539
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
CID 54924105
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
CID 60835722
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 79257849
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (CID 60836038) is 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is Fc1ccc2sc(CNc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is ZBRQBDCKIXSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-9-1-4-11(5-2-9)17-8-14-18-12-7-10(16)3-6-13(12)19-14/h1-7,17H,8H2.
What are the key properties of 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline 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 4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 60836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).