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

C23H21N3O8S2 — CID 54746921

IUPAC2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCC(=O)Oc1ccccc1C(=O)O.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H13N3O4S2.C9H8O4/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;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7,18H,1-2H3,(H,15,16,19);2-5H,1H3,(H,11,12)
InChIKeyUNKNFLRPNFEZPB-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.26
Rot. Bonds4

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

2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54746921) has the molecular formula C23H21N3O8S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54746921
Molecular FormulaC23H21N3O8S2
Molecular Weight531.57 g/mol
Exact Mass531.08
IUPAC Name2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCC(=O)Oc1ccccc1C(=O)O.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H13N3O4S2.C9H8O4/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;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7,18H,1-2H3,(H,15,16,19);2-5H,1H3,(H,11,12)
InChIKeyUNKNFLRPNFEZPB-UHFFFAOYSA-N
XLogP3.26
TPSA163.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 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) is 2-acetyloxybenzoic acid;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 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CC(=O)Oc1ccccc1C(=O)O.Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.
What is the InChIKey of 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is UNKNFLRPNFEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2.C9H8O4/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;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7,18H,1-2H3,(H,15,16,19);2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
2-acetyloxybenzoic acid;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 531.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;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 54746921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).