lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide

C51H37LiN6O13S4 — CID 159108732

IUPAClithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.O=C(O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H19N3O6S2.C25H17N3O6S2.Li.H2O/c1-35-26(32)16-8-6-15(7-9-16)25-28-14-18(36-25)13-27-23(30)17-10-11-22-20(12-17)29-24(31)19-4-2-3-5-21(19)37(22,33)34;29-22(26-12-17-13-27-24(35-17)14-5-7-15(8-6-14)25(31)32)16-9-10-21-19(11-16)28-23(30)18-3-1-2-4-20(18)36(21,33)34;;/h2-12,14H,13H2,1H3,(H,27,30)(H,29,31);1-11,13H,12H2,(H,26,29)(H,28,30)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyKEFFOOGIHWZISG-UHFFFAOYSA-M
MW1077.09 g/mol
LogP4.59
Rot. Bonds10

About lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide

lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide (PubChem CID 159108732) has the molecular formula C51H37LiN6O13S4 and a molecular weight of 1077.09 g/mol. Its IUPAC name is lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
PubChem CID159108732
Molecular FormulaC51H37LiN6O13S4
Molecular Weight1077.09 g/mol
Exact Mass1076.15
IUPAC Namelithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.O=C(O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H19N3O6S2.C25H17N3O6S2.Li.H2O/c1-35-26(32)16-8-6-15(7-9-16)25-28-14-18(36-25)13-27-23(30)17-10-11-22-20(12-17)29-24(31)19-4-2-3-5-21(19)37(22,33)34;29-22(26-12-17-13-27-24(35-17)14-5-7-15(8-6-14)25(31)32)16-9-10-21-19(11-16)28-23(30)18-3-1-2-4-20(18)36(21,33)34;;/h2-12,14H,13H2,1H3,(H,27,30)(H,29,31);1-11,13H,12H2,(H,26,29)(H,28,30)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyKEFFOOGIHWZISG-UHFFFAOYSA-M
XLogP4.59
TPSA304.06 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.09
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide 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

N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394273
N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907450
6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719439
tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
CID 139394236
N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394209
6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719636
N-[[2-[4-[[(2R)-1-chloropyrrolidin-2-yl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719600
tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719607
N-[[2-[4-[4-[cyclopropyl(methyl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907484

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide?
The IUPAC name of lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide (CID 159108732) is lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide.
What is the SMILES notation for lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide?
The canonical SMILES for lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide is COC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.O=C(O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide?
The InChIKey is KEFFOOGIHWZISG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19N3O6S2.C25H17N3O6S2.Li.H2O/c1-35-26(32)16-8-6-15(7-9-16)25-28-14-18(36-25)13-27-23(30)17-10-11-22-20(12-17)29-24(31)19-4-2-3-5-21(19)37(22,33)34;29-22(26-12-17-13-27-24(35-17)14-5-7-15(8-6-14)25(31)32)16-9-10-21-19(11-16)28-23(30)18-3-1-2-4-20(18)36(21,33)34;;/h2-12,14H,13H2,1H3,(H,27,30)(H,29,31);1-11,13H,12H2,(H,26,29)(H,28,30)(H,31,32);;1H2/q;;+1;/p-1.
What are the key properties of lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide?
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide has a molecular weight of 1077.09 g/mol, XLogP of 4.59, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide is sourced from PubChem (CID 159108732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).