N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C21H17Cl2N3O5S2 — CID 70410637

IUPACN-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(CSCc3ccc(Cl)c(Cl)c3)on2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17Cl2N3O5S2/c1-26-19(20(27)14-4-2-3-5-17(14)33(26,29)30)21(28)24-18-9-13(31-25-18)11-32-10-12-6-7-15(22)16(23)8-12/h2-9,27H,10-11H2,1H3,(H,24,25,28)
InChIKeyCYROCBMMNVYOBV-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.91
Rot. Bonds6

About N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 70410637) has the molecular formula C21H17Cl2N3O5S2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID70410637
Molecular FormulaC21H17Cl2N3O5S2
Molecular Weight526.42 g/mol
Exact Mass525.00
IUPAC NameN-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(CSCc3ccc(Cl)c(Cl)c3)on2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17Cl2N3O5S2/c1-26-19(20(27)14-4-2-3-5-17(14)33(26,29)30)21(28)24-18-9-13(31-25-18)11-32-10-12-6-7-15(22)16(23)8-12/h2-9,27H,10-11H2,1H3,(H,24,25,28)
InChIKeyCYROCBMMNVYOBV-UHFFFAOYSA-N
XLogP4.91
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411147
N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411262
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
2-benzyl-4-hydroxy-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54712209
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
CID 70410277
N-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507392
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713
N-(4-deuterio-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 89059949

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 70410637) is N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2cc(CSCc3ccc(Cl)c(Cl)c3)on2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is CYROCBMMNVYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S2/c1-26-19(20(27)14-4-2-3-5-17(14)33(26,29)30)21(28)24-18-9-13(31-25-18)11-32-10-12-6-7-15(22)16(23)8-12/h2-9,27H,10-11H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70410637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).