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

C17H14ClNO3S — CID 18080517

IUPAC(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C17H14ClNO3S/c1-10-16(20)19-14-8-11(6-7-15(14)23-10)17(21)22-9-12-4-2-3-5-13(12)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyCUNIWPLMBQKIQP-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.13
Rot. Bonds3

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

(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 18080517) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID18080517
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C17H14ClNO3S/c1-10-16(20)19-14-8-11(6-7-15(14)23-10)17(21)22-9-12-4-2-3-5-13(12)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyCUNIWPLMBQKIQP-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 18080517) is (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O.
What is the InChIKey of (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CUNIWPLMBQKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-10-16(20)19-14-8-11(6-7-15(14)23-10)17(21)22-9-12-4-2-3-5-13(12)18/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 347.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 18080517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).