4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one

C21H22N2O3S — CID 3237423

IUPAC4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H22N2O3S/c1-15-4-2-3-5-17(15)13-23-18-12-16(6-7-19(18)27-14-20(23)24)21(25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNBQPUGQTTOFKFN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.11
Rot. Bonds3

About 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one

4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 3237423) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one
PubChem CID3237423
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H22N2O3S/c1-15-4-2-3-5-17(15)13-23-18-12-16(6-7-19(18)27-14-20(23)24)21(25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNBQPUGQTTOFKFN-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one (CID 3237423) is 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one is Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)N3CCOCC3)cc21.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is NBQPUGQTTOFKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-4-2-3-5-17(15)13-23-18-12-16(6-7-19(18)27-14-20(23)24)21(25)22-8-10-26-11-9-22/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one?
4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 382.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 3237423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).