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

C17H13NO3S — CID 46943636

IUPAC[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C17H13NO3S/c19-16(11-4-2-1-3-5-11)17-18-13(9-22-17)12-6-7-14-15(8-12)21-10-20-14/h1-9,16,19H,10H2
InChIKeyPPGTYYWQCHYYIT-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.62
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol (PubChem CID 46943636) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
PubChem CID46943636
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C17H13NO3S/c19-16(11-4-2-1-3-5-11)17-18-13(9-22-17)12-6-7-14-15(8-12)21-10-20-14/h1-9,16,19H,10H2
InChIKeyPPGTYYWQCHYYIT-UHFFFAOYSA-N
XLogP3.62
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine
CID 134081937
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-phenylmethanol
CID 63346605
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol (CID 46943636) is [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol is OC(c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol?
The InChIKey is PPGTYYWQCHYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-16(11-4-2-1-3-5-11)17-18-13(9-22-17)12-6-7-14-15(8-12)21-10-20-14/h1-9,16,19H,10H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol?
[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol has a molecular weight of 311.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol is sourced from PubChem (CID 46943636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).