(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one

C26H21NO2S2 — CID 155393089

IUPAC(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one
SMILESC/C=C\C1=C(C)Sc2ccccc2N1c1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2O)s1
InChIInChI=1S/C26H21NO2S2/c1-3-8-21-16(2)30-23-12-7-6-11-22(23)27(21)24-14-13-17(31-24)15-20-25(28)18-9-4-5-10-19(18)26(20)29/h3-15,25,28H,1-2H3/b8-3-,20-15+/t25-/m0/s1
InChIKeyLJMAKTQYIHEBOC-HFKFLEJISA-N
MW443.59 g/mol
LogP7.11
Rot. Bonds3

About (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one

(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one (PubChem CID 155393089) has the molecular formula C26H21NO2S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one
PubChem CID155393089
Molecular FormulaC26H21NO2S2
Molecular Weight443.59 g/mol
Exact Mass443.10
IUPAC Name(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one
SMILESC/C=C\C1=C(C)Sc2ccccc2N1c1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2O)s1
InChIInChI=1S/C26H21NO2S2/c1-3-8-21-16(2)30-23-12-7-6-11-22(23)27(21)24-14-13-17(31-24)15-20-25(28)18-9-4-5-10-19(18)26(20)29/h3-15,25,28H,1-2H3/b8-3-,20-15+/t25-/m0/s1
InChIKeyLJMAKTQYIHEBOC-HFKFLEJISA-N
XLogP7.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-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)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one
CID 138700702
(6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
CID 146221324
2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
CID 137411173
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
CID 166682805
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18208409
3-(4-methylphenyl)-2-[(Z)-prop-1-enyl]-1H-inden-1-ol
CID 16757425
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one
CID 59104852
2-[cyclopropyl(fluoro)methylidene]-3-hydroxy-3H-inden-1-one
CID 175135941
2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
CID 4194904
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one (CID 155393089) is (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one is C/C=C\C1=C(C)Sc2ccccc2N1c1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2O)s1.
What is the InChIKey of (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one?
The InChIKey is LJMAKTQYIHEBOC-HFKFLEJISA-N. The full InChI is InChI=1S/C26H21NO2S2/c1-3-8-21-16(2)30-23-12-7-6-11-22(23)27(21)24-14-13-17(31-24)15-20-25(28)18-9-4-5-10-19(18)26(20)29/h3-15,25,28H,1-2H3/b8-3-,20-15+/t25-/m0/s1.
What are the key properties of (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one?
(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one has a molecular weight of 443.59 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 155393089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).