methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate

C16H12ClFN2O2S — CID 58778884

IUPACmethyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O2S/c1-22-15(21)7-9-2-4-12(11(17)6-9)19-16-20-13-5-3-10(18)8-14(13)23-16/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyNWPRDZKBXLQBIT-UHFFFAOYSA-N
MW350.80 g/mol
LogP4.55
Rot. Bonds4

About methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate

methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate (PubChem CID 58778884) has the molecular formula C16H12ClFN2O2S and a molecular weight of 350.80 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
PubChem CID58778884
Molecular FormulaC16H12ClFN2O2S
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC Namemethyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O2S/c1-22-15(21)7-9-2-4-12(11(17)6-9)19-16-20-13-5-3-10(18)8-14(13)23-16/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyNWPRDZKBXLQBIT-UHFFFAOYSA-N
XLogP4.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate with MolForge

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Related Compounds

N-(5-bromo-2-chlorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143566
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
ethyl 2-[2-[2-(aminomethyl)anilino]-1,3-benzothiazol-6-yl]acetate
CID 174464415
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
CID 158447948
N-(4-bromo-2-chlorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518416
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79765855
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 59385271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate (CID 58778884) is methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate?
The InChIKey is NWPRDZKBXLQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S/c1-22-15(21)7-9-2-4-12(11(17)6-9)19-16-20-13-5-3-10(18)8-14(13)23-16/h2-6,8H,7H2,1H3,(H,19,20).
What are the key properties of methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate?
methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate has a molecular weight of 350.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate is sourced from PubChem (CID 58778884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).