N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide

C15H15N3O4S2 — CID 59330712

IUPACN-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide
SMILES[2H]c1nc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C([2H])([2H])[2H])sc1C([2H])([2H])C
InChIInChI=1S/C15H15N3O4S2/c1-3-9-8-16-15(23-9)17-14(20)12-13(19)10-6-4-5-7-11(10)24(21,22)18(12)2/h4-8,19H,3H2,1-2H3,(H,16,17,20)/i2D3,3D2,8D
InChIKeyONHWCFKSQGOTCY-JEUFEUAUSA-N
MW371.47 g/mol
LogP2.20
Rot. Bonds4

About N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide

N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 59330712) has the molecular formula C15H15N3O4S2 and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide
PubChem CID59330712
Molecular FormulaC15H15N3O4S2
Molecular Weight371.47 g/mol
Exact Mass371.09
IUPAC NameN-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide
SMILES[2H]c1nc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C([2H])([2H])[2H])sc1C([2H])([2H])C
InChIInChI=1S/C15H15N3O4S2/c1-3-9-8-16-15(23-9)17-14(20)12-13(19)10-6-4-5-7-11(10)24(21,22)18(12)2/h4-8,19H,3H2,1-2H3,(H,16,17,20)/i2D3,3D2,8D
InChIKeyONHWCFKSQGOTCY-JEUFEUAUSA-N
XLogP2.20
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide (CID 59330712) is N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide is [2H]c1nc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C([2H])([2H])[2H])sc1C([2H])([2H])C.
What is the InChIKey of N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is ONHWCFKSQGOTCY-JEUFEUAUSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-3-9-8-16-15(23-9)17-14(20)12-13(19)10-6-4-5-7-11(10)24(21,22)18(12)2/h4-8,19H,3H2,1-2H3,(H,16,17,20)/i2D3,3D2,8D.
What are the key properties of N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide?
N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-deuterio-5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 59330712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).