(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide

C30H29F3N2O3S — CID 46373796

IUPAC(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S3)cc1
InChIInChI=1S/C30H29F3N2O3S/c1-4-5-16-38-24-13-8-21(9-14-24)19(2)34-28(36)22-10-15-26-25(18-22)35(3)29(37)27(39-26)17-20-6-11-23(12-7-20)30(31,32)33/h6-15,17-19H,4-5,16H2,1-3H3,(H,34,36)/b27-17+
InChIKeyZOVDNGPMBNWXCK-WPWMEQJKSA-N
MW554.63 g/mol
LogP7.48
Rot. Bonds8

About (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide

(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide (PubChem CID 46373796) has the molecular formula C30H29F3N2O3S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
PubChem CID46373796
Molecular FormulaC30H29F3N2O3S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S3)cc1
InChIInChI=1S/C30H29F3N2O3S/c1-4-5-16-38-24-13-8-21(9-14-24)19(2)34-28(36)22-10-15-26-25(18-22)35(3)29(37)27(39-26)17-20-6-11-23(12-7-20)30(31,32)33/h6-15,17-19H,4-5,16H2,1-3H3,(H,34,36)/b27-17+
InChIKeyZOVDNGPMBNWXCK-WPWMEQJKSA-N
XLogP7.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92697016
(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
CID 46250561
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 98361586
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46250538
(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657044
(2Z)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250534
(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250115
4-butoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 27232734
N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92696675
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92505074
N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176671
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4595373

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide (CID 46373796) is (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide is CCCCOc1ccc(C(C)NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S3)cc1.
What is the InChIKey of (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZOVDNGPMBNWXCK-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H29F3N2O3S/c1-4-5-16-38-24-13-8-21(9-14-24)19(2)34-28(36)22-10-15-26-25(18-22)35(3)29(37)27(39-26)17-20-6-11-23(12-7-20)30(31,32)33/h6-15,17-19H,4-5,16H2,1-3H3,(H,34,36)/b27-17+.
What are the key properties of (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide?
(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).