4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C28H26N2O2S — CID 4070489

IUPAC4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C28H26N2O2S/c1-20-7-6-8-22(17-20)19-30-24-9-2-3-10-25(24)33-26(28(30)32)18-21-11-13-23(14-12-21)27(31)29-15-4-5-16-29/h2-3,6-14,17-18H,4-5,15-16,19H2,1H3
InChIKeyPBHUNMONOGENBK-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.91
Rot. Bonds4

About 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 4070489) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID4070489
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C28H26N2O2S/c1-20-7-6-8-22(17-20)19-30-24-9-2-3-10-25(24)33-26(28(30)32)18-21-11-13-23(14-12-21)27(31)29-15-4-5-16-29/h2-3,6-14,17-18H,4-5,15-16,19H2,1H3
InChIKeyPBHUNMONOGENBK-UHFFFAOYSA-N
XLogP5.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908
4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4160148
4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3264377
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 6002656

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 4070489) is 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is PBHUNMONOGENBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-20-7-6-8-22(17-20)19-30-24-9-2-3-10-25(24)33-26(28(30)32)18-21-11-13-23(14-12-21)27(31)29-15-4-5-16-29/h2-3,6-14,17-18H,4-5,15-16,19H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 454.60 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4070489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).