3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

C18H24N2O3S2 — CID 91544553

IUPAC3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCOc1ccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)cc1
InChIInChI=1S/C18H24N2O3S2/c1-13(11-12-19)18-24-17-6-4-3-5-16(17)20(25(18,21)22)14-7-9-15(23-2)10-8-14/h3-10,13,18,21-22H,11-12,19H2,1-2H3
InChIKeyBLHQVEONPYRWDM-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.92
Rot. Bonds5

About 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (PubChem CID 91544553) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.

Molecular Properties

Compound Name3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
PubChem CID91544553
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Name3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCOc1ccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)cc1
InChIInChI=1S/C18H24N2O3S2/c1-13(11-12-19)18-24-17-6-4-3-5-16(17)20(25(18,21)22)14-7-9-15(23-2)10-8-14/h3-10,13,18,21-22H,11-12,19H2,1-2H3
InChIKeyBLHQVEONPYRWDM-UHFFFAOYSA-N
XLogP4.92
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The IUPAC name of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (CID 91544553) is 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.
What is the SMILES notation for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The canonical SMILES for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is COc1ccc(N2c3ccccc3SC(C(C)CCN)S2(O)O)cc1.
What is the InChIKey of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The InChIKey is BLHQVEONPYRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-13(11-12-19)18-24-17-6-4-3-5-16(17)20(25(18,21)22)14-7-9-15(23-2)10-8-14/h3-10,13,18,21-22H,11-12,19H2,1-2H3.
What are the key properties of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine has a molecular weight of 380.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is sourced from PubChem (CID 91544553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).