5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine

C42H34Cl2F2N6S2 — CID 158418871

IUPAC5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/2C21H17ClFN3S/c2*1-26(2)18-7-6-13(11-24-18)8-15-10-17-21(25-12-27-17)19(20(15)23)14-4-3-5-16(22)9-14/h2*3-7,9-12H,8H2,1-2H3
InChIKeyHAFXMGPSCLYEIH-UHFFFAOYSA-N
MW795.81 g/mol
LogP11.62
Rot. Bonds8

About 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine

5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine (PubChem CID 158418871) has the molecular formula C42H34Cl2F2N6S2 and a molecular weight of 795.81 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine
PubChem CID158418871
Molecular FormulaC42H34Cl2F2N6S2
Molecular Weight795.81 g/mol
Exact Mass794.16
IUPAC Name5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/2C21H17ClFN3S/c2*1-26(2)18-7-6-13(11-24-18)8-15-10-17-21(25-12-27-17)19(20(15)23)14-4-3-5-16(22)9-14/h2*3-7,9-12H,8H2,1-2H3
InChIKeyHAFXMGPSCLYEIH-UHFFFAOYSA-N
XLogP11.62
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.81
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine (CID 158418871) is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is HAFXMGPSCLYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17ClFN3S/c2*1-26(2)18-7-6-13(11-24-18)8-15-10-17-21(25-12-27-17)19(20(15)23)14-4-3-5-16(22)9-14/h2*3-7,9-12H,8H2,1-2H3.
What are the key properties of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine?
5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 795.81 g/mol, XLogP of 11.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 158418871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).