methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate

C14H14N2O5S — CID 54684931

IUPACmethyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(c3ccccc3n2C)S(=O)(=O)N1C
InChIInChI=1S/C14H14N2O5S/c1-15-9-7-5-4-6-8(9)13-10(15)12(17)11(14(18)21-3)16(2)22(13,19)20/h4-7,17H,1-3H3
InChIKeyXDMOHJCZPMMVOY-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.21
Rot. Bonds1

About methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate

methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate (PubChem CID 54684931) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate
PubChem CID54684931
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Namemethyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(c3ccccc3n2C)S(=O)(=O)N1C
InChIInChI=1S/C14H14N2O5S/c1-15-9-7-5-4-6-8(9)13-10(15)12(17)11(14(18)21-3)16(2)22(13,19)20/h4-7,17H,1-3H3
InChIKeyXDMOHJCZPMMVOY-UHFFFAOYSA-N
XLogP1.21
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate (CID 54684931) is methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate is COC(=O)C1=C(O)c2c(c3ccccc3n2C)S(=O)(=O)N1C.
What is the InChIKey of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate?
The InChIKey is XDMOHJCZPMMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-15-9-7-5-4-6-8(9)13-10(15)12(17)11(14(18)21-3)16(2)22(13,19)20/h4-7,17H,1-3H3.
What are the key properties of methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate?
methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2,5-dimethyl-1,1-dioxothiazino[5,6-b]indole-3-carboxylate is sourced from PubChem (CID 54684931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).