N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine

C16H12N2O2S — CID 684847

IUPACN-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-2-4-11(5-3-1)13-9-21-16(18-13)17-12-6-7-14-15(8-12)20-10-19-14/h1-9H,10H2,(H,17,18)
InChIKeyVCCSHBSYIOMBBU-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.28
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine

N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine (PubChem CID 684847) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
PubChem CID684847
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-2-4-11(5-3-1)13-9-21-16(18-13)17-12-6-7-14-15(8-12)20-10-19-14/h1-9H,10H2,(H,17,18)
InChIKeyVCCSHBSYIOMBBU-UHFFFAOYSA-N
XLogP4.28
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine (CID 684847) is N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine is c1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is VCCSHBSYIOMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-2-4-11(5-3-1)13-9-21-16(18-13)17-12-6-7-14-15(8-12)20-10-19-14/h1-9H,10H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 296.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 684847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).