3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one

C23H24N2O5S2 — CID 27060042

IUPAC3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
SMILESC[C@@H](C(=O)c1ccc2c(c1)CCC2)n1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H24N2O5S2/c1-15(22(26)18-6-5-16-3-2-4-17(16)13-18)25-20-8-7-19(14-21(20)31-23(25)27)32(28,29)24-9-11-30-12-10-24/h5-8,13-15H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeyOBRKGBUGCRNNBS-HNNXBMFYSA-N
MW472.59 g/mol
LogP3.02
Rot. Bonds5

About 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one

3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one (PubChem CID 27060042) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
PubChem CID27060042
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
SMILESC[C@@H](C(=O)c1ccc2c(c1)CCC2)n1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H24N2O5S2/c1-15(22(26)18-6-5-16-3-2-4-17(16)13-18)25-20-8-7-19(14-21(20)31-23(25)27)32(28,29)24-9-11-30-12-10-24/h5-8,13-15H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeyOBRKGBUGCRNNBS-HNNXBMFYSA-N
XLogP3.02
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

4-morpholin-4-ylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100561326
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46659743
6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384936
6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384934
6-(4-methylpiperazin-1-yl)sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 53080509
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133186085
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
N-cyclopropyl-1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106285
3-morpholin-4-ylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 27886460
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one (CID 27060042) is 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one is C[C@@H](C(=O)c1ccc2c(c1)CCC2)n1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The InChIKey is OBRKGBUGCRNNBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15(22(26)18-6-5-16-3-2-4-17(16)13-18)25-20-8-7-19(14-21(20)31-23(25)27)32(28,29)24-9-11-30-12-10-24/h5-8,13-15H,2-4,9-12H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one has a molecular weight of 472.59 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 27060042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).