methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate

C16H19N3O4S — CID 59277710

IUPACmethyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C1c2ccccc2N(C)S(=O)(=O)C1(C)C
InChIInChI=1S/C16H19N3O4S/c1-16(2)14(19-10-17-9-13(19)15(20)23-4)11-7-5-6-8-12(11)18(3)24(16,21)22/h5-10,14H,1-4H3
InChIKeyVKGZUWUJUQPFTD-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.82
Rot. Bonds2

About methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate

methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate (PubChem CID 59277710) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate
PubChem CID59277710
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C1c2ccccc2N(C)S(=O)(=O)C1(C)C
InChIInChI=1S/C16H19N3O4S/c1-16(2)14(19-10-17-9-13(19)15(20)23-4)11-7-5-6-8-12(11)18(3)24(16,21)22/h5-10,14H,1-4H3
InChIKeyVKGZUWUJUQPFTD-UHFFFAOYSA-N
XLogP1.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate (CID 59277710) is methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate is COC(=O)c1cncn1C1c2ccccc2N(C)S(=O)(=O)C1(C)C.
What is the InChIKey of methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate?
The InChIKey is VKGZUWUJUQPFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2)14(19-10-17-9-13(19)15(20)23-4)11-7-5-6-8-12(11)18(3)24(16,21)22/h5-10,14H,1-4H3.
What are the key properties of methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate?
methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate is sourced from PubChem (CID 59277710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).