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

C16H10N4O2S2 — CID 7086359

IUPACN-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
SMILESc1cncc(-c2csc(Nc3nc4cc5c(cc4s3)OCO5)n2)c1
InChIInChI=1S/C16H10N4O2S2/c1-2-9(6-17-3-1)11-7-23-15(19-11)20-16-18-10-4-12-13(22-8-21-12)5-14(10)24-16/h1-7H,8H2,(H,18,19,20)
InChIKeySQMVYGLECCBZBY-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.29
Rot. Bonds3

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

N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine (PubChem CID 7086359) has the molecular formula C16H10N4O2S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
PubChem CID7086359
Molecular FormulaC16H10N4O2S2
Molecular Weight354.42 g/mol
Exact Mass354.02
IUPAC NameN-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
SMILESc1cncc(-c2csc(Nc3nc4cc5c(cc4s3)OCO5)n2)c1
InChIInChI=1S/C16H10N4O2S2/c1-2-9(6-17-3-1)11-7-23-15(19-11)20-16-18-10-4-12-13(22-8-21-12)5-14(10)24-16/h1-7H,8H2,(H,18,19,20)
InChIKeySQMVYGLECCBZBY-UHFFFAOYSA-N
XLogP4.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The IUPAC name of N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine (CID 7086359) is N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine.
What is the SMILES notation for N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The canonical SMILES for N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine is c1cncc(-c2csc(Nc3nc4cc5c(cc4s3)OCO5)n2)c1.
What is the InChIKey of N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
The InChIKey is SQMVYGLECCBZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S2/c1-2-9(6-17-3-1)11-7-23-15(19-11)20-16-18-10-4-12-13(22-8-21-12)5-14(10)24-16/h1-7H,8H2,(H,18,19,20).
What are the key properties of N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine?
N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine has a molecular weight of 354.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine is sourced from PubChem (CID 7086359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).