sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate

C14H14N3NaO5S2 — CID 23702962

IUPACsodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate
SMILESCc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.O.[Na+]
InChIInChI=1S/C14H13N3O4S2.Na.H2O/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;;/h3-7,18H,1-2H3,(H,15,16,19);;1H2/q;+1;/p-1
InChIKeyIZBZAOZGNNQKPJ-UHFFFAOYSA-M
MW391.41 g/mol
LogP-3.07
Rot. Bonds2

About sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate

sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate (PubChem CID 23702962) has the molecular formula C14H14N3NaO5S2 and a molecular weight of 391.41 g/mol. Its IUPAC name is sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate.

Molecular Properties

Compound Namesodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate
PubChem CID23702962
Molecular FormulaC14H14N3NaO5S2
Molecular Weight391.41 g/mol
Exact Mass391.03
IUPAC Namesodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate
SMILESCc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.O.[Na+]
InChIInChI=1S/C14H13N3O4S2.Na.H2O/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;;/h3-7,18H,1-2H3,(H,15,16,19);;1H2/q;+1;/p-1
InChIKeyIZBZAOZGNNQKPJ-UHFFFAOYSA-M
XLogP-3.07
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate?
The IUPAC name of sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate (CID 23702962) is sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate.
What is the SMILES notation for sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate?
The canonical SMILES for sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate is Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.O.[Na+].
What is the InChIKey of sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate?
The InChIKey is IZBZAOZGNNQKPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O4S2.Na.H2O/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;;/h3-7,18H,1-2H3,(H,15,16,19);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate?
sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate has a molecular weight of 391.41 g/mol, XLogP of -3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1λ6,2-benzothiazin-4-olate;hydrate is sourced from PubChem (CID 23702962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).