4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine

C16H16N2O2S2 — CID 86782892

IUPAC4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc2sc(NCc3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C16H16N2O2S2/c1-20-13-4-3-5-14-15(13)18-16(21-14)17-10-11-6-8-12(9-7-11)22(2)19/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyGXYZQVDVXFUSDN-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.65
Rot. Bonds5

About 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine

4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 86782892) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID86782892
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc2sc(NCc3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C16H16N2O2S2/c1-20-13-4-3-5-14-15(13)18-16(21-14)17-10-11-6-8-12(9-7-11)22(2)19/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyGXYZQVDVXFUSDN-UHFFFAOYSA-N
XLogP3.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine (CID 86782892) is 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine is COc1cccc2sc(NCc3ccc(S(C)=O)cc3)nc12.
What is the InChIKey of 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is GXYZQVDVXFUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-20-13-4-3-5-14-15(13)18-16(21-14)17-10-11-6-8-12(9-7-11)22(2)19/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine?
4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 332.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-methylsulfinylphenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 86782892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).