dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate

C20H16ClNO5S — CID 102081598

IUPACdimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO5S/c1-25-18(23)15-16(19(24)26-2)22-13-8-3-4-9-14(13)28-20(22)27-17(15)11-6-5-7-12(21)10-11/h3-10,17,20H,1-2H3/t17-,20-/m1/s1
InChIKeyCEQUPRDHXAMGTI-YLJYHZDGSA-N
MW417.87 g/mol
LogP3.91
Rot. Bonds3

About dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate

dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate (PubChem CID 102081598) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
PubChem CID102081598
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Namedimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO5S/c1-25-18(23)15-16(19(24)26-2)22-13-8-3-4-9-14(13)28-20(22)27-17(15)11-6-5-7-12(21)10-11/h3-10,17,20H,1-2H3/t17-,20-/m1/s1
InChIKeyCEQUPRDHXAMGTI-YLJYHZDGSA-N
XLogP3.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
CID 16731646
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 775751
dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644637
[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid
CID 59046018
N-(3-chlorophenyl)-4-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56624581
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
methyl 5-(3-chlorophenyl)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112402

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate (CID 102081598) is dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3S[C@H]2O[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
The InChIKey is CEQUPRDHXAMGTI-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-25-18(23)15-16(19(24)26-2)22-13-8-3-4-9-14(13)28-20(22)27-17(15)11-6-5-7-12(21)10-11/h3-10,17,20H,1-2H3/t17-,20-/m1/s1.
What are the key properties of dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate?
dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate has a molecular weight of 417.87 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,10aR)-2-(3-chlorophenyl)-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate is sourced from PubChem (CID 102081598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).