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

C18H17NO4S — CID 7627996

IUPAC(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H17NO4S/c1-11-3-5-15(22-2)13(7-11)9-23-18(21)12-4-6-16-14(8-12)19-17(20)10-24-16/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyQPUDJJLBZJIQBU-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.40
Rot. Bonds4

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

(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7627996) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7627996
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H17NO4S/c1-11-3-5-15(22-2)13(7-11)9-23-18(21)12-4-6-16-14(8-12)19-17(20)10-24-16/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyQPUDJJLBZJIQBU-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788
furan-3-ylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 47348563
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4832939

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7627996) is (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1ccc(C)cc1COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is QPUDJJLBZJIQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-11-3-5-15(22-2)13(7-11)9-23-18(21)12-4-6-16-14(8-12)19-17(20)10-24-16/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7627996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).