4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine

C18H18N2O3S2 — CID 1252182

IUPAC4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O3S2/c1-13-6-7-14(18-19-15-4-2-3-5-16(15)24-18)12-17(13)25(21,22)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyNNFDMVIMJVYHHU-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.29
Rot. Bonds3

About 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine

4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine (PubChem CID 1252182) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
PubChem CID1252182
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O3S2/c1-13-6-7-14(18-19-15-4-2-3-5-16(15)24-18)12-17(13)25(21,22)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyNNFDMVIMJVYHHU-UHFFFAOYSA-N
XLogP3.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
4-[2-methyl-5-(5-phenylfuran-3-yl)phenyl]sulfonylmorpholine
CID 163403584
2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196
4-[5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl]sulfonylmorpholine
CID 163403532
6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(3-methylphenyl)methyl]pyridazin-3-one
CID 23611730
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2331045

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine (CID 1252182) is 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine is Cc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine?
The InChIKey is NNFDMVIMJVYHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-13-6-7-14(18-19-15-4-2-3-5-16(15)24-18)12-17(13)25(21,22)20-8-10-23-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine?
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine has a molecular weight of 374.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 1252182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).