(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H17NO3S — CID 16506050

IUPAC(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(C)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C18H17NO3S/c1-11-3-4-12(2)14(7-11)9-22-18(21)13-5-6-16-15(8-13)19-17(20)10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyBXIWXAYVJDAQOD-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.70
Rot. Bonds3

About (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506050) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506050
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(C)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C18H17NO3S/c1-11-3-4-12(2)14(7-11)9-22-18(21)13-5-6-16-15(8-13)19-17(20)10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyBXIWXAYVJDAQOD-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506050) is (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1ccc(C)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is BXIWXAYVJDAQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11-3-4-12(2)14(7-11)9-22-18(21)13-5-6-16-15(8-13)19-17(20)10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).