(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C30H28F3N3O2S — CID 98201241

IUPAC(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S4)C[C@@H]2C)cc1
InChIInChI=1S/C30H28F3N3O2S/c1-19-4-11-24(12-5-19)36-15-14-35(18-20(36)2)28(37)22-8-13-26-25(17-22)34(3)29(38)27(39-26)16-21-6-9-23(10-7-21)30(31,32)33/h4-13,16-17,20H,14-15,18H2,1-3H3/b27-16-/t20-/m0/s1
InChIKeyKZPIYUIPYQZQDR-GBAJOOFISA-N
MW551.63 g/mol
LogP6.47
Rot. Bonds3

About (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 98201241) has the molecular formula C30H28F3N3O2S and a molecular weight of 551.63 g/mol. Its IUPAC name is (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID98201241
Molecular FormulaC30H28F3N3O2S
Molecular Weight551.63 g/mol
Exact Mass551.19
IUPAC Name(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S4)C[C@@H]2C)cc1
InChIInChI=1S/C30H28F3N3O2S/c1-19-4-11-24(12-5-19)36-15-14-35(18-20(36)2)28(37)22-8-13-26-25(17-22)34(3)29(38)27(39-26)16-21-6-9-23(10-7-21)30(31,32)33/h4-13,16-17,20H,14-15,18H2,1-3H3/b27-16-/t20-/m0/s1
InChIKeyKZPIYUIPYQZQDR-GBAJOOFISA-N
XLogP6.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 98201241) is (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S4)C[C@@H]2C)cc1.
What is the InChIKey of (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is KZPIYUIPYQZQDR-GBAJOOFISA-N. The full InChI is InChI=1S/C30H28F3N3O2S/c1-19-4-11-24(12-5-19)36-15-14-35(18-20(36)2)28(37)22-8-13-26-25(17-22)34(3)29(38)27(39-26)16-21-6-9-23(10-7-21)30(31,32)33/h4-13,16-17,20H,14-15,18H2,1-3H3/b27-16-/t20-/m0/s1.
What are the key properties of (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 551.63 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 98201241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).