(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C25H20N4O2S2 — CID 145277719

IUPAC(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC/C=S1\c2ccc(C(=O)NCc3cnc(-c4ccncc4)s3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C25H20N4O2S2/c1-2-33-21-6-4-3-5-19(21)24(31)29-20-13-17(7-8-22(20)33)23(30)27-14-18-15-28-25(32-18)16-9-11-26-12-10-16/h2-13,15H,14H2,1H3,(H,27,30)(H,29,31)
InChIKeyYMOIRHBBXXXYSA-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.21
Rot. Bonds4

About (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277719) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145277719
Molecular FormulaC25H20N4O2S2
Molecular Weight472.60 g/mol
Exact Mass472.10
IUPAC Name(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC/C=S1\c2ccc(C(=O)NCc3cnc(-c4ccncc4)s3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C25H20N4O2S2/c1-2-33-21-6-4-3-5-19(21)24(31)29-20-13-17(7-8-22(20)33)23(30)27-14-18-15-28-25(32-18)16-9-11-26-12-10-16/h2-13,15H,14H2,1H3,(H,27,30)(H,29,31)
InChIKeyYMOIRHBBXXXYSA-UHFFFAOYSA-N
XLogP5.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277719) is (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is C/C=S1\c2ccc(C(=O)NCc3cnc(-c4ccncc4)s3)cc2NC(=O)c2ccccc21.
What is the InChIKey of (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YMOIRHBBXXXYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c1-2-33-21-6-4-3-5-19(21)24(31)29-20-13-17(7-8-22(20)33)23(30)27-14-18-15-28-25(32-18)16-9-11-26-12-10-16/h2-13,15H,14H2,1H3,(H,27,30)(H,29,31).
What are the key properties of (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).