4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide

C30H26N2O3S — CID 46258788

IUPAC4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)NCc4ccco4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C30H26N2O3S/c1-20-9-10-21(2)24(16-20)19-32-26-7-3-4-8-27(26)36-28(30(32)34)17-22-11-13-23(14-12-22)29(33)31-18-25-6-5-15-35-25/h3-17H,18-19H2,1-2H3,(H,31,33)/b28-17-
InChIKeyKHRQBYZKBTVUFM-QRQIAZFYSA-N
MW494.62 g/mol
LogP6.51
Rot. Bonds6

About 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 46258788) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID46258788
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)NCc4ccco4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C30H26N2O3S/c1-20-9-10-21(2)24(16-20)19-32-26-7-3-4-8-27(26)36-28(30(32)34)17-22-11-13-23(14-12-22)29(33)31-18-25-6-5-15-35-25/h3-17H,18-19H2,1-2H3,(H,31,33)/b28-17-
InChIKeyKHRQBYZKBTVUFM-QRQIAZFYSA-N
XLogP6.51
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 92666996
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
N-[(4-methylphenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373535
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
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
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258827
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258840
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46374274
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide (CID 46258788) is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide is Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)NCc4ccco4)cc3)Sc3ccccc32)c1.
What is the InChIKey of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is KHRQBYZKBTVUFM-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-20-9-10-21(2)24(16-20)19-32-26-7-3-4-8-27(26)36-28(30(32)34)17-22-11-13-23(14-12-22)29(33)31-18-25-6-5-15-35-25/h3-17H,18-19H2,1-2H3,(H,31,33)/b28-17-.
What are the key properties of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide?
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 494.62 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46258788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).