4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

C27H31N3O6S2 — CID 118539176

IUPAC4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H13N3O4S2.C13H18O2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h3-7,18H,1-2H3,(H,15,16,19);4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyJNBRLIYTEAIPLK-UHFFFAOYSA-N
MW557.69 g/mol
LogP5.02
Rot. Bonds6

About 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid

4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 118539176) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID118539176
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H13N3O4S2.C13H18O2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h3-7,18H,1-2H3,(H,15,16,19);4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyJNBRLIYTEAIPLK-UHFFFAOYSA-N
XLogP5.02
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 118539176) is 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.
What is the InChIKey of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is JNBRLIYTEAIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2.C13H18O2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h3-7,18H,1-2H3,(H,15,16,19);4-7,9-10H,8H2,1-3H3,(H,14,15).
What are the key properties of 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid?
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 557.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 118539176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).