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

C37H37N3O2S — CID 46258840

IUPAC(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C37H37N3O2S/c1-25-9-11-27(3)31(21-25)24-40-32-7-5-6-8-34(32)43-35(37(40)42)23-29-13-15-30(16-14-29)36(41)39-19-17-38(18-20-39)33-22-26(2)10-12-28(33)4/h5-16,21-23H,17-20,24H2,1-4H3/b35-23-
InChIKeyXJVXVYFAYMPXET-NHYZDEDTSA-N
MW587.79 g/mol
LogP7.56
Rot. Bonds5

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

(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 46258840) has the molecular formula C37H37N3O2S and a molecular weight of 587.79 g/mol. Its IUPAC name is (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID46258840
Molecular FormulaC37H37N3O2S
Molecular Weight587.79 g/mol
Exact Mass587.26
IUPAC Name(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C37H37N3O2S/c1-25-9-11-27(3)31(21-25)24-40-32-7-5-6-8-34(32)43-35(37(40)42)23-29-13-15-30(16-14-29)36(41)39-19-17-38(18-20-39)33-22-26(2)10-12-28(33)4/h5-16,21-23H,17-20,24H2,1-4H3/b35-23-
InChIKeyXJVXVYFAYMPXET-NHYZDEDTSA-N
XLogP7.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
(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
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
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-(furan-2-ylmethyl)benzamide
CID 46258788
4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3512878
(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 6262522

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one (CID 46258840) is (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is XJVXVYFAYMPXET-NHYZDEDTSA-N. The full InChI is InChI=1S/C37H37N3O2S/c1-25-9-11-27(3)31(21-25)24-40-32-7-5-6-8-34(32)43-35(37(40)42)23-29-13-15-30(16-14-29)36(41)39-19-17-38(18-20-39)33-22-26(2)10-12-28(33)4/h5-16,21-23H,17-20,24H2,1-4H3/b35-23-.
What are the key properties of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one?
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 587.79 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46258840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).