N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine

C17H12N4O4S — CID 7110097

IUPACN-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
SMILESCOc1ccccc1-c1nnc(Nc2nc3cc4c(cc3s2)OCO4)o1
InChIInChI=1S/C17H12N4O4S/c1-22-11-5-3-2-4-9(11)15-20-21-16(25-15)19-17-18-10-6-12-13(24-8-23-12)7-14(10)26-17/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeyKNSUNPHICVKOAE-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.83
Rot. Bonds4

About N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine

N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine (PubChem CID 7110097) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine.

Molecular Properties

Compound NameN-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
PubChem CID7110097
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC NameN-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
SMILESCOc1ccccc1-c1nnc(Nc2nc3cc4c(cc3s2)OCO4)o1
InChIInChI=1S/C17H12N4O4S/c1-22-11-5-3-2-4-9(11)15-20-21-16(25-15)19-17-18-10-6-12-13(24-8-23-12)7-14(10)26-17/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeyKNSUNPHICVKOAE-UHFFFAOYSA-N
XLogP3.83
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The IUPAC name of N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine (CID 7110097) is N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine.
What is the SMILES notation for N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The canonical SMILES for N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine is COc1ccccc1-c1nnc(Nc2nc3cc4c(cc3s2)OCO4)o1.
What is the InChIKey of N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The InChIKey is KNSUNPHICVKOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c1-22-11-5-3-2-4-9(11)15-20-21-16(25-15)19-17-18-10-6-12-13(24-8-23-12)7-14(10)26-17/h2-7H,8H2,1H3,(H,18,19,21).
What are the key properties of N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine has a molecular weight of 368.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine is sourced from PubChem (CID 7110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).