N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

C20H13N3O3S3 — CID 45268840

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H13N3O3S3/c24-29(25,14-7-5-13(6-8-14)17-11-21-12-26-17)23-20-15(9-10-27-20)19-22-16-3-1-2-4-18(16)28-19/h1-12,23H
InChIKeyRFDMBKDDPYGLRV-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.48
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 45268840) has the molecular formula C20H13N3O3S3 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID45268840
Molecular FormulaC20H13N3O3S3
Molecular Weight439.54 g/mol
Exact Mass439.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H13N3O3S3/c24-29(25,14-7-5-13(6-8-14)17-11-21-12-26-17)23-20-15(9-10-27-20)19-22-16-3-1-2-4-18(16)28-19/h1-12,23H
InChIKeyRFDMBKDDPYGLRV-UHFFFAOYSA-N
XLogP5.48
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfonyl-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967495
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3-oxazole
CID 102452120
2-(1,3-Benzothiazol-2-yl)-5-(3-fluorophenyl)-1,3-oxazole
CID 141532824
US20240043440, Example 70
CID 135387619
(5-Benzothiazol-2-yl)sulfonyl-2-p-tolyl-1,3-oxazole
CID 12995338
1,3-Benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium
CID 8803360
N-(1,3-benzothiazol-2-ylmethyl)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 8803361
(1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
CID 9048766
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
CID 9048769
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16599574
1-[3-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone
CID 16603683

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (CID 45268840) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cnco2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is RFDMBKDDPYGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S3/c24-29(25,14-7-5-13(6-8-14)17-11-21-12-26-17)23-20-15(9-10-27-20)19-22-16-3-1-2-4-18(16)28-19/h1-12,23H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 45268840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).