5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole

C17H12N2O3S2 — CID 12995338

IUPAC5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2ncc(S(=O)(=O)c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-10-15(22-16)24(20,21)17-19-13-4-2-3-5-14(13)23-17/h2-10H,1H3
InChIKeyZKHZWIHEPRMFSP-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.09
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole

5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 12995338) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
PubChem CID12995338
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2ncc(S(=O)(=O)c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-10-15(22-16)24(20,21)17-19-13-4-2-3-5-14(13)23-17/h2-10H,1H3
InChIKeyZKHZWIHEPRMFSP-UHFFFAOYSA-N
XLogP4.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole (CID 12995338) is 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2ncc(S(=O)(=O)c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is ZKHZWIHEPRMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-10-15(22-16)24(20,21)17-19-13-4-2-3-5-14(13)23-17/h2-10H,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 356.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 12995338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).