3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol

C16H11NO3S — CID 28942294

IUPAC3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
SMILESOc1cccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C16H11NO3S/c18-12-3-1-2-11(6-12)16-17-13(8-21-16)10-4-5-14-15(7-10)20-9-19-14/h1-8,18H,9H2
InChIKeyCHWAPGDTWVELHG-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.91
Rot. Bonds2

About 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol

3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol (PubChem CID 28942294) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
PubChem CID28942294
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
SMILESOc1cccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C16H11NO3S/c18-12-3-1-2-11(6-12)16-17-13(8-21-16)10-4-5-14-15(7-10)20-9-19-14/h1-8,18H,9H2
InChIKeyCHWAPGDTWVELHG-UHFFFAOYSA-N
XLogP3.91
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
CID 46943636
N-[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
CID 9319045
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
3-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]phenol
CID 64993453
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
CID 20944699
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-ol
CID 116889740
3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]phenol
CID 28942301
3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]phenol
CID 28942300

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol (CID 28942294) is 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol is Oc1cccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol?
The InChIKey is CHWAPGDTWVELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-12-3-1-2-11(6-12)16-17-13(8-21-16)10-4-5-14-15(7-10)20-9-19-14/h1-8,18H,9H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol?
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol has a molecular weight of 297.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 28942294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).