2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C21H14ClNO4S3 — CID 4599816

IUPAC2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO4S3/c22-15-10-8-14(9-11-15)17(24)13-29-21-20(23-19(27-21)18-7-4-12-28-18)30(25,26)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyPOHWMRXPNWFPRM-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.86
Rot. Bonds7

About 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 4599816) has the molecular formula C21H14ClNO4S3 and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID4599816
Molecular FormulaC21H14ClNO4S3
Molecular Weight476.00 g/mol
Exact Mass474.98
IUPAC Name2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO4S3/c22-15-10-8-14(9-11-15)17(24)13-29-21-20(23-19(27-21)18-7-4-12-28-18)30(25,26)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyPOHWMRXPNWFPRM-UHFFFAOYSA-N
XLogP5.86
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 4599816) is 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is POHWMRXPNWFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S3/c22-15-10-8-14(9-11-15)17(24)13-29-21-20(23-19(27-21)18-7-4-12-28-18)30(25,26)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 476.00 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 4599816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).