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

C24H27N3O3S — CID 11998805

IUPAC2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC(=O)n1cc(C[C@H]2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C24H27N3O3S/c1-15(28)27-13-16(18-6-4-5-7-20(18)27)10-17-14-30-9-8-26(17)23-25-19-11-24(2,3)12-21(29)22(19)31-23/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeySJVVXKMAVYCGHV-KRWDZBQOSA-N
MW437.57 g/mol
LogP4.36
Rot. Bonds3

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

2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11998805) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11998805
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC(=O)n1cc(C[C@H]2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C24H27N3O3S/c1-15(28)27-13-16(18-6-4-5-7-20(18)27)10-17-14-30-9-8-26(17)23-25-19-11-24(2,3)12-21(29)22(19)31-23/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeySJVVXKMAVYCGHV-KRWDZBQOSA-N
XLogP4.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 11998805) is 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC(=O)n1cc(C[C@H]2COCCN2c2nc3c(s2)C(=O)CC(C)(C)C3)c2ccccc21.
What is the InChIKey of 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is SJVVXKMAVYCGHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15(28)27-13-16(18-6-4-5-7-20(18)27)10-17-14-30-9-8-26(17)23-25-19-11-24(2,3)12-21(29)22(19)31-23/h4-7,13,17H,8-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 437.57 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(1-acetylindol-3-yl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11998805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).