dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium

C21H26N3O2S+ — CID 3584464

IUPACdimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCC[NH+](C)C)cc21
InChIInChI=1S/C21H25N3O2S/c1-15-6-4-5-7-17(15)13-24-18-12-16(21(26)22-10-11-23(2)3)8-9-19(18)27-14-20(24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26)/p+1
InChIKeyPRYUSCDHLCQDIT-UHFFFAOYSA-O
MW384.53 g/mol
LogP1.51
Rot. Bonds6

About dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium

dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium (PubChem CID 3584464) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
PubChem CID3584464
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Namedimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCC[NH+](C)C)cc21
InChIInChI=1S/C21H25N3O2S/c1-15-6-4-5-7-17(15)13-24-18-12-16(21(26)22-10-11-23(2)3)8-9-19(18)27-14-20(24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26)/p+1
InChIKeyPRYUSCDHLCQDIT-UHFFFAOYSA-O
XLogP1.51
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium (CID 3584464) is dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium is Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCC[NH+](C)C)cc21.
What is the InChIKey of dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium?
The InChIKey is PRYUSCDHLCQDIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-15-6-4-5-7-17(15)13-24-18-12-16(21(26)22-10-11-23(2)3)8-9-19(18)27-14-20(24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26)/p+1.
What are the key properties of dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium?
dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium has a molecular weight of 384.53 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 3584464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).