4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine

C12H14N2O3S3 — CID 847943

IUPAC4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
SMILESCSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C12H14N2O3S3/c1-18-12-13-10-3-2-9(8-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyVJHYYHXMAKYSFW-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.04
Rot. Bonds3

About 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine

4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine (PubChem CID 847943) has the molecular formula C12H14N2O3S3 and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine.

Molecular Properties

Compound Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
PubChem CID847943
Molecular FormulaC12H14N2O3S3
Molecular Weight330.46 g/mol
Exact Mass330.02
IUPAC Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
SMILESCSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C12H14N2O3S3/c1-18-12-13-10-3-2-9(8-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyVJHYYHXMAKYSFW-UHFFFAOYSA-N
XLogP2.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276
1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154653482
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
1-amino-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154604273
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
(Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol
CID 155002957
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 4163586
4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]morpholine;molecular hydrogen
CID 142983845

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine (CID 847943) is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine.
What is the SMILES notation for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The canonical SMILES for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine is CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1.
What is the InChIKey of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The InChIKey is VJHYYHXMAKYSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S3/c1-18-12-13-10-3-2-9(8-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine has a molecular weight of 330.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine is sourced from PubChem (CID 847943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).