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

C23H27N3O2S — CID 11998804

IUPAC5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCn1cc(CC2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C23H27N3O2S/c1-23(2)11-18-21(20(27)12-23)29-22(24-18)26-8-9-28-14-16(26)10-15-13-25(3)19-7-5-4-6-17(15)19/h4-7,13,16H,8-12,14H2,1-3H3
InChIKeyVZEAEEKPLUQQBB-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.24
Rot. Bonds3

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

5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11998804) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11998804
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCn1cc(CC2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C23H27N3O2S/c1-23(2)11-18-21(20(27)12-23)29-22(24-18)26-8-9-28-14-16(26)10-15-13-25(3)19-7-5-4-6-17(15)19/h4-7,13,16H,8-12,14H2,1-3H3
InChIKeyVZEAEEKPLUQQBB-UHFFFAOYSA-N
XLogP4.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 11998804) is 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cn1cc(CC2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21.
What is the InChIKey of 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is VZEAEEKPLUQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-23(2)11-18-21(20(27)12-23)29-22(24-18)26-8-9-28-14-16(26)10-15-13-25(3)19-7-5-4-6-17(15)19/h4-7,13,16H,8-12,14H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 409.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-[(1-methylindol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11998804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).