[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate

C24H28N2O3S2 — CID 166511666

IUPAC[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
SMILESCc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OS(=O)c2cnc(C(C)(C)O)s2)c(C)c1
InChIInChI=1S/C24H28N2O3S2/c1-14-10-15(2)21(16(3)11-14)26-22-18-9-7-6-8-17(18)12-19(22)29-31(28)20-13-25-23(30-20)24(4,5)27/h6-11,13,19,22,26-27H,12H2,1-5H3/t19-,22+,31?/m0/s1
InChIKeyHNXLKLNFCPDFTP-WFJWBZMCSA-N
MW456.63 g/mol
LogP5.11
Rot. Bonds6

About [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate

[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate (PubChem CID 166511666) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate.

Molecular Properties

Compound Name[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
PubChem CID166511666
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Name[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
SMILESCc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OS(=O)c2cnc(C(C)(C)O)s2)c(C)c1
InChIInChI=1S/C24H28N2O3S2/c1-14-10-15(2)21(16(3)11-14)26-22-18-9-7-6-8-17(18)12-19(22)29-31(28)20-13-25-23(30-20)24(4,5)27/h6-11,13,19,22,26-27H,12H2,1-5H3/t19-,22+,31?/m0/s1
InChIKeyHNXLKLNFCPDFTP-WFJWBZMCSA-N
XLogP5.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
CID 11268750
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317
[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
CID 144862875
(1R,2S)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71934982
1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea
CID 71608774
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103860624
5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-dimethyl-2-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-one
CID 21018508
1-[(5,6-dimethylpyridazin-3-yl)amino]-2,3-dihydro-1H-inden-2-ol
CID 133489747
[1-[[2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018432
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847936
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)methanesulfinamide
CID 131111215
1-N-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-indene-1,2-diamine
CID 63759429

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The IUPAC name of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate (CID 166511666) is [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate.
What is the SMILES notation for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The canonical SMILES for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate is Cc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OS(=O)c2cnc(C(C)(C)O)s2)c(C)c1.
What is the InChIKey of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
The InChIKey is HNXLKLNFCPDFTP-WFJWBZMCSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-14-10-15(2)21(16(3)11-14)26-22-18-9-7-6-8-17(18)12-19(22)29-31(28)20-13-25-23(30-20)24(4,5)27/h6-11,13,19,22,26-27H,12H2,1-5H3/t19-,22+,31?/m0/s1.
What are the key properties of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate?
[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate has a molecular weight of 456.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate is sourced from PubChem (CID 166511666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).