4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C13H10IN3O4S2 — CID 142985322

IUPAC4-hydroxy-2-iodo-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)N2I)s1
InChIInChI=1S/C13H10IN3O4S2/c1-7-6-15-13(22-7)16-12(19)10-11(18)8-4-2-3-5-9(8)23(20,21)17(10)14/h2-6,18H,1H3,(H,15,16,19)
InChIKeyRJNRBFXHQHQDHN-UHFFFAOYSA-N
MW463.28 g/mol
LogP2.67
Rot. Bonds2

About 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 142985322) has the molecular formula C13H10IN3O4S2 and a molecular weight of 463.28 g/mol. Its IUPAC name is 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID142985322
Molecular FormulaC13H10IN3O4S2
Molecular Weight463.28 g/mol
Exact Mass462.92
IUPAC Name4-hydroxy-2-iodo-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)N2I)s1
InChIInChI=1S/C13H10IN3O4S2/c1-7-6-15-13(22-7)16-12(19)10-11(18)8-4-2-3-5-9(8)23(20,21)17(10)14/h2-6,18H,1H3,(H,15,16,19)
InChIKeyRJNRBFXHQHQDHN-UHFFFAOYSA-N
XLogP2.67
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 142985322) is 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-iodo-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)N2I)s1.
What is the InChIKey of 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is RJNRBFXHQHQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O4S2/c1-7-6-15-13(22-7)16-12(19)10-11(18)8-4-2-3-5-9(8)23(20,21)17(10)14/h2-6,18H,1H3,(H,15,16,19).
What are the key properties of 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 463.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-iodo-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 142985322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).