(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C23H26FN3O2S — CID 6010077

IUPAC(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIInChI=1S/C23H26FN3O2S/c1-3-27(4-2)13-7-12-25-22(28)17-10-11-20-19(14-17)26-23(29)21(30-20)15-16-8-5-6-9-18(16)24/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,25,28)(H,26,29)/b21-15+
InChIKeyKDHARUYXMZCVFO-RCCKNPSSSA-N
MW427.55 g/mol
LogP4.37
Rot. Bonds8

About (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6010077) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6010077
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIInChI=1S/C23H26FN3O2S/c1-3-27(4-2)13-7-12-25-22(28)17-10-11-20-19(14-17)26-23(29)21(30-20)15-16-8-5-6-9-18(16)24/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,25,28)(H,26,29)/b21-15+
InChIKeyKDHARUYXMZCVFO-RCCKNPSSSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6069942
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373958
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 3571400
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6010077) is (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2.
What is the InChIKey of (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is KDHARUYXMZCVFO-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-3-27(4-2)13-7-12-25-22(28)17-10-11-20-19(14-17)26-23(29)21(30-20)15-16-8-5-6-9-18(16)24/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,25,28)(H,26,29)/b21-15+.
What are the key properties of (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6010077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).