3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione

C22H24N2O7S — CID 11178655

IUPAC3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
SMILESCCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccccc32)[C@H]1O
InChIInChI=1S/C22H24N2O7S/c1-4-28-20(29-5-2)22(3)19(25)18(14-12-13(24(26)27)10-11-16(14)31-22)23-15-8-6-7-9-17(15)30-21(23)32/h6-12,18-20,25H,4-5H2,1-3H3/t18-,19-,22-/m1/s1
InChIKeyNCXUSTSCWDOTKC-WOIUINJBSA-N
MW460.51 g/mol
LogP4.37
Rot. Bonds7

About 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione

3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione (PubChem CID 11178655) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
PubChem CID11178655
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
SMILESCCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccccc32)[C@H]1O
InChIInChI=1S/C22H24N2O7S/c1-4-28-20(29-5-2)22(3)19(25)18(14-12-13(24(26)27)10-11-16(14)31-22)23-15-8-6-7-9-17(15)30-21(23)32/h6-12,18-20,25H,4-5H2,1-3H3/t18-,19-,22-/m1/s1
InChIKeyNCXUSTSCWDOTKC-WOIUINJBSA-N
XLogP4.37
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione
CID 87740700
3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione
CID 11374344
5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
CID 11224372
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
CID 68567876
3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione
CID 87740967
methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
CID 10139296
[(2S)-1-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindol-2-yl] methyl carbonate
CID 68568283
[(2R)-1-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindol-2-yl] methyl carbonate
CID 68566867
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
CID 68566872
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione (CID 11178655) is 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione is CCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccccc32)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The InChIKey is NCXUSTSCWDOTKC-WOIUINJBSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-28-20(29-5-2)22(3)19(25)18(14-12-13(24(26)27)10-11-16(14)31-22)23-15-8-6-7-9-17(15)30-21(23)32/h6-12,18-20,25H,4-5H2,1-3H3/t18-,19-,22-/m1/s1.
What are the key properties of 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione has a molecular weight of 460.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 11178655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).