7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one

C23H30N2OS — CID 10948965

IUPAC7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one
SMILESCCCCCCC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C23H30N2OS/c1-4-5-6-8-11-17(2)25-21-15-14-20(24-19-12-9-7-10-13-19)16-22(21)27-18(3)23(25)26/h7,9-10,12-18,24H,4-6,8,11H2,1-3H3
InChIKeyMQEJCINMXNSSCI-UHFFFAOYSA-N
MW382.57 g/mol
LogP6.62
Rot. Bonds8

About 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one

7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one (PubChem CID 10948965) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one
PubChem CID10948965
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one
SMILESCCCCCCC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C23H30N2OS/c1-4-5-6-8-11-17(2)25-21-15-14-20(24-19-12-9-7-10-13-19)16-22(21)27-18(3)23(25)26/h7,9-10,12-18,24H,4-6,8,11H2,1-3H3
InChIKeyMQEJCINMXNSSCI-UHFFFAOYSA-N
XLogP6.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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nonane;N-phenylnaphthalen-2-amine
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N-tridecan-6-ylaniline
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1-(4-anilinophenyl)undecan-4-ol
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9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine
CID 102402065
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332
1-(4-anilinophenyl)tridecan-5-ol
CID 101298306
octan-1-amine;N-phenylaniline
CID 68728866
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione
CID 163447732

Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one (CID 10948965) is 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one is CCCCCCC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is MQEJCINMXNSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-4-5-6-8-11-17(2)25-21-15-14-20(24-19-12-9-7-10-13-19)16-22(21)27-18(3)23(25)26/h7,9-10,12-18,24H,4-6,8,11H2,1-3H3.
What are the key properties of 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one?
7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 382.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-methyl-4-octan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 10948965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).