3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine

C16H14F3N3OS2 — CID 89498759

IUPAC3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine
SMILESCSc1nc2ccc(Cc3c(OC(F)(F)F)ccc(N)c3N)cc2s1
InChIInChI=1S/C16H14F3N3OS2/c1-24-15-22-11-4-2-8(7-13(11)25-15)6-9-12(23-16(17,18)19)5-3-10(20)14(9)21/h2-5,7H,6,20-21H2,1H3
InChIKeyDXCTVFINFWTOHU-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.67
Rot. Bonds4

About 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine

3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 89498759) has the molecular formula C16H14F3N3OS2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID89498759
Molecular FormulaC16H14F3N3OS2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Name3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine
SMILESCSc1nc2ccc(Cc3c(OC(F)(F)F)ccc(N)c3N)cc2s1
InChIInChI=1S/C16H14F3N3OS2/c1-24-15-22-11-4-2-8(7-13(11)25-15)6-9-12(23-16(17,18)19)5-3-10(20)14(9)21/h2-5,7H,6,20-21H2,1H3
InChIKeyDXCTVFINFWTOHU-UHFFFAOYSA-N
XLogP4.67
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine (CID 89498759) is 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine is CSc1nc2ccc(Cc3c(OC(F)(F)F)ccc(N)c3N)cc2s1.
What is the InChIKey of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is DXCTVFINFWTOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS2/c1-24-15-22-11-4-2-8(7-13(11)25-15)6-9-12(23-16(17,18)19)5-3-10(20)14(9)21/h2-5,7H,6,20-21H2,1H3.
What are the key properties of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine?
3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 385.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-4-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 89498759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).