N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline

C15H12F2N2S2 — CID 19439415

IUPACN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C15H12F2N2S2/c1-20-11-5-3-2-4-10(11)18-8-13-19-15-12(21-13)7-6-9(16)14(15)17/h2-7,18H,8H2,1H3
InChIKeyFMVDYAYCPATDKW-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.91
Rot. Bonds4

About N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline

N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline (PubChem CID 19439415) has the molecular formula C15H12F2N2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline
PubChem CID19439415
Molecular FormulaC15H12F2N2S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C15H12F2N2S2/c1-20-11-5-3-2-4-10(11)18-8-13-19-15-12(21-13)7-6-9(16)14(15)17/h2-7,18H,8H2,1H3
InChIKeyFMVDYAYCPATDKW-UHFFFAOYSA-N
XLogP4.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline (CID 19439415) is N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1nc2c(F)c(F)ccc2s1.
What is the InChIKey of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline?
The InChIKey is FMVDYAYCPATDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S2/c1-20-11-5-3-2-4-10(11)18-8-13-19-15-12(21-13)7-6-9(16)14(15)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline?
N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline has a molecular weight of 322.41 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 19439415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).