(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C29H28N2O2S — CID 46259232

IUPAC(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C29H28N2O2S/c1-20-9-10-21(2)24(17-20)19-31-25-7-3-4-8-26(25)34-27(29(31)33)18-22-11-13-23(14-12-22)28(32)30-15-5-6-16-30/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3/b27-18+
InChIKeyGUFBAGZEKQPACM-OVVQPSECSA-N
MW468.62 g/mol
LogP6.22
Rot. Bonds4

About (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 46259232) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID46259232
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C29H28N2O2S/c1-20-9-10-21(2)24(17-20)19-31-25-7-3-4-8-26(25)34-27(29(31)33)18-22-11-13-23(14-12-22)28(32)30-15-5-6-16-30/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3/b27-18+
InChIKeyGUFBAGZEKQPACM-OVVQPSECSA-N
XLogP6.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.22
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

(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258840
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258827
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
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-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 92666996
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
CID 46258788
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 98218370
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 98218333
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 46259232) is (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1ccc(C)c(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCCC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is GUFBAGZEKQPACM-OVVQPSECSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-20-9-10-21(2)24(17-20)19-31-25-7-3-4-8-26(25)34-27(29(31)33)18-22-11-13-23(14-12-22)28(32)30-15-5-6-16-30/h3-4,7-14,17-18H,5-6,15-16,19H2,1-2H3/b27-18+.
What are the key properties of (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 468.62 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46259232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).