2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole

C19H16ClNO5S — CID 56556512

IUPAC2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole
SMILESO=S(=O)(Cc1coc(-c2cccc(Cl)c2)n1)Cc1cccc2c1OCCO2
InChIInChI=1S/C19H16ClNO5S/c20-15-5-1-3-13(9-15)19-21-16(10-26-19)12-27(22,23)11-14-4-2-6-17-18(14)25-8-7-24-17/h1-6,9-10H,7-8,11-12H2
InChIKeyPPQBGIPKCCTDPU-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole

2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole (PubChem CID 56556512) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole
PubChem CID56556512
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole
SMILESO=S(=O)(Cc1coc(-c2cccc(Cl)c2)n1)Cc1cccc2c1OCCO2
InChIInChI=1S/C19H16ClNO5S/c20-15-5-1-3-13(9-15)19-21-16(10-26-19)12-27(22,23)11-14-4-2-6-17-18(14)25-8-7-24-17/h1-6,9-10H,7-8,11-12H2
InChIKeyPPQBGIPKCCTDPU-UHFFFAOYSA-N
XLogP3.88
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole 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

3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115084368
N-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 65288193
2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
CID 86923014
5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 166233960
2-(3-chlorophenyl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 43348646
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-4-amine
CID 119923250
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-methylamino]propan-1-ol
CID 115772256
4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126770287
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79270207
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449313
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66230660
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]aniline
CID 61035750

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole (CID 56556512) is 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole is O=S(=O)(Cc1coc(-c2cccc(Cl)c2)n1)Cc1cccc2c1OCCO2.
What is the InChIKey of 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole?
The InChIKey is PPQBGIPKCCTDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c20-15-5-1-3-13(9-15)19-21-16(10-26-19)12-27(22,23)11-14-4-2-6-17-18(14)25-8-7-24-17/h1-6,9-10H,7-8,11-12H2.
What are the key properties of 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole?
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole has a molecular weight of 405.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfonylmethyl)-1,3-oxazole is sourced from PubChem (CID 56556512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).