hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)

C34H36N6O12S4 — CID 139196156

IUPAChexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)
SMILESCc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C14H13N3O4S2.C6H10O4/c2*1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;7-5(8)3-1-2-4-6(9)10/h2*3-7,18H,1-2H3,(H,15,16,19);1-4H2,(H,7,8)(H,9,10)
InChIKeyLDJZLUQGDUCMFZ-UHFFFAOYSA-N
MW848.96 g/mol
LogP4.62
Rot. Bonds9

About hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)

hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide) (PubChem CID 139196156) has the molecular formula C34H36N6O12S4 and a molecular weight of 848.96 g/mol. Its IUPAC name is hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide).

Molecular Properties

Compound Namehexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)
PubChem CID139196156
Molecular FormulaC34H36N6O12S4
Molecular Weight848.96 g/mol
Exact Mass848.13
IUPAC Namehexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)
SMILESCc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C14H13N3O4S2.C6H10O4/c2*1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;7-5(8)3-1-2-4-6(9)10/h2*3-7,18H,1-2H3,(H,15,16,19);1-4H2,(H,7,8)(H,9,10)
InChIKeyLDJZLUQGDUCMFZ-UHFFFAOYSA-N
XLogP4.62
TPSA273.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 71550682
N-(4-deuterio-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 89059949
1,1,4-trihydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1λ4,2-benzothiazine-3-carboxamide
CID 87925359
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
CID 131708840
4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 142985322
2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54746921
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
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713
6-chloro-4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54683005
N-(4-deuterio-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide
CID 54750164
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-6-(4-oxobutanoyl)-1λ6,2-benzothiazine-3-carboxamide
CID 89231808
4-hydroxy-2,5,6-trimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxothiazine-3-carboxamide
CID 143049757

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)?
The IUPAC name of hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide) (CID 139196156) is hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide).
What is the SMILES notation for hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)?
The canonical SMILES for hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide) is Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)?
The InChIKey is LDJZLUQGDUCMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N3O4S2.C6H10O4/c2*1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;7-5(8)3-1-2-4-6(9)10/h2*3-7,18H,1-2H3,(H,15,16,19);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide)?
hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide) has a molecular weight of 848.96 g/mol, XLogP of 4.62, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;bis(4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide) is sourced from PubChem (CID 139196156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).