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

C27H30N2O3S — CID 11999506

IUPAC2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccccc4CO)c3)nc2C1
InChIInChI=1S/C27H30N2O3S/c1-27(2)14-23-25(24(31)15-27)33-26(28-23)29-10-11-32-17-21(29)13-18-6-5-8-19(12-18)22-9-4-3-7-20(22)16-30/h3-9,12,21,30H,10-11,13-17H2,1-2H3/t21-/m0/s1
InChIKeyUDNLBIAQQZDUCD-NRFANRHFSA-N
MW462.62 g/mol
LogP4.91
Rot. Bonds5

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

2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11999506) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11999506
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccccc4CO)c3)nc2C1
InChIInChI=1S/C27H30N2O3S/c1-27(2)14-23-25(24(31)15-27)33-26(28-23)29-10-11-32-17-21(29)13-18-6-5-8-19(12-18)22-9-4-3-7-20(22)16-30/h3-9,12,21,30H,10-11,13-17H2,1-2H3/t21-/m0/s1
InChIKeyUDNLBIAQQZDUCD-NRFANRHFSA-N
XLogP4.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 11999506) is 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccccc4CO)c3)nc2C1.
What is the InChIKey of 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is UDNLBIAQQZDUCD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-27(2)14-23-25(24(31)15-27)33-26(28-23)29-10-11-32-17-21(29)13-18-6-5-8-19(12-18)22-9-4-3-7-20(22)16-30/h3-9,12,21,30H,10-11,13-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 462.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11999506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).