2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one

C20H24NO3S+ — CID 70409657

IUPAC2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
SMILESCC1C(=O)[N+](C)(c2ccccc2OCCCCO)Sc2ccccc21
InChIInChI=1S/C20H24NO3S/c1-15-16-9-3-6-12-19(16)25-21(2,20(15)23)17-10-4-5-11-18(17)24-14-8-7-13-22/h3-6,9-12,15,22H,7-8,13-14H2,1-2H3/q+1
InChIKeyNTBIVJSHUSRPPR-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one

2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (PubChem CID 70409657) has the molecular formula C20H24NO3S+ and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.

Molecular Properties

Compound Name2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
PubChem CID70409657
Molecular FormulaC20H24NO3S+
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
SMILESCC1C(=O)[N+](C)(c2ccccc2OCCCCO)Sc2ccccc21
InChIInChI=1S/C20H24NO3S/c1-15-16-9-3-6-12-19(16)25-21(2,20(15)23)17-10-4-5-11-18(17)24-14-8-7-13-22/h3-6,9-12,15,22H,7-8,13-14H2,1-2H3/q+1
InChIKeyNTBIVJSHUSRPPR-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one with MolForge

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Related Compounds

2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
CID 23317471
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
CID 23317444
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
5-(2-ethylphenoxy)pentan-1-ol
CID 62228052
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
4-(2-fluorophenoxy)butan-1-ol
CID 43509993
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
4-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The IUPAC name of 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (CID 70409657) is 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.
What is the SMILES notation for 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The canonical SMILES for 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is CC1C(=O)[N+](C)(c2ccccc2OCCCCO)Sc2ccccc21.
What is the InChIKey of 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
The InChIKey is NTBIVJSHUSRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO3S/c1-15-16-9-3-6-12-19(16)25-21(2,20(15)23)17-10-4-5-11-18(17)24-14-8-7-13-22/h3-6,9-12,15,22H,7-8,13-14H2,1-2H3/q+1.
What are the key properties of 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?
2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one has a molecular weight of 358.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxybutoxy)phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is sourced from PubChem (CID 70409657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).