4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C28H27ClN3O2S+ — CID 4160148

IUPAC4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESC[NH+]1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIInChI=1S/C28H26ClN3O2S/c1-30-13-15-31(16-14-30)27(33)22-11-9-20(10-12-22)18-26-28(34)32(19-21-5-4-6-23(29)17-21)24-7-2-3-8-25(24)35-26/h2-12,17-18H,13-16,19H2,1H3/p+1
InChIKeyBCQINPXEIYYQCM-UHFFFAOYSA-O
MW505.06 g/mol
LogP3.99
Rot. Bonds4

About 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 4160148) has the molecular formula C28H27ClN3O2S+ and a molecular weight of 505.06 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID4160148
Molecular FormulaC28H27ClN3O2S+
Molecular Weight505.06 g/mol
Exact Mass504.15
IUPAC Name4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESC[NH+]1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIInChI=1S/C28H26ClN3O2S/c1-30-13-15-31(16-14-30)27(33)22-11-9-20(10-12-22)18-26-28(34)32(19-21-5-4-6-23(29)17-21)24-7-2-3-8-25(24)35-26/h2-12,17-18H,13-16,19H2,1H3/p+1
InChIKeyBCQINPXEIYYQCM-UHFFFAOYSA-O
XLogP3.99
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 53.99
H-Bond Donors ≤ 51
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-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
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
ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71957611
(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-[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-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3566891
3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140281
4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 6270842
N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46374368
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 4160148) is 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is C[NH+]1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is BCQINPXEIYYQCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26ClN3O2S/c1-30-13-15-31(16-14-30)27(33)22-11-9-20(10-12-22)18-26-28(34)32(19-21-5-4-6-23(29)17-21)24-7-2-3-8-25(24)35-26/h2-12,17-18H,13-16,19H2,1H3/p+1.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 505.06 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4160148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).