5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C27H30N2O2S — CID 66932708

IUPAC5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-18-7-9-20(10-8-18)21-6-4-5-19(13-21)14-22-17-31-12-11-29(22)26-28-23-15-27(2,3)16-24(30)25(23)32-26/h4-10,13,22H,11-12,14-17H2,1-3H3/t22-/m0/s1
InChIKeyMWRSDLMIEXKGIK-QFIPXVFZSA-N
MW446.62 g/mol
LogP5.72
Rot. Bonds4

About 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66932708) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66932708
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-18-7-9-20(10-8-18)21-6-4-5-19(13-21)14-22-17-31-12-11-29(22)26-28-23-15-27(2,3)16-24(30)25(23)32-26/h4-10,13,22H,11-12,14-17H2,1-3H3/t22-/m0/s1
InChIKeyMWRSDLMIEXKGIK-QFIPXVFZSA-N
XLogP5.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 66932708) is 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)cc1.
What is the InChIKey of 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is MWRSDLMIEXKGIK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-18-7-9-20(10-8-18)21-6-4-5-19(13-21)14-22-17-31-12-11-29(22)26-28-23-15-27(2,3)16-24(30)25(23)32-26/h4-10,13,22H,11-12,14-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 446.62 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66932708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).