(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

C20H23NO5S — CID 11794697

IUPAC(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccc(CN2[C@@H]([C@@H]3COC(C)(C)O3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2)25-13-17(26-20)19-16-6-4-5-7-18(16)27(22,23)21(19)12-14-8-10-15(24-3)11-9-14/h4-11,17,19H,12-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyOWUAGXIMCFCEOZ-PKOBYXMFSA-N
MW389.47 g/mol
LogP3.09
Rot. Bonds4

About (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 11794697) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID11794697
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccc(CN2[C@@H]([C@@H]3COC(C)(C)O3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2)25-13-17(26-20)19-16-6-4-5-7-18(16)27(22,23)21(19)12-14-8-10-15(24-3)11-9-14/h4-11,17,19H,12-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyOWUAGXIMCFCEOZ-PKOBYXMFSA-N
XLogP3.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol
CID 10641524
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441427
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 11794697) is (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is COc1ccc(CN2[C@@H]([C@@H]3COC(C)(C)O3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is OWUAGXIMCFCEOZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-20(2)25-13-17(26-20)19-16-6-4-5-7-18(16)27(22,23)21(19)12-14-8-10-15(24-3)11-9-14/h4-11,17,19H,12-13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 389.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 11794697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).