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

C21H14N4O4S3 — CID 126719636

IUPAC6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2nccs2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H14N4O4S3/c26-18(23-10-13-11-24-21(31-13)20-22-7-8-30-20)12-5-6-17-15(9-12)25-19(27)14-3-1-2-4-16(14)32(17,28)29/h1-9,11H,10H2,(H,23,26)(H,25,27)
InChIKeyYFRHGLLYIMZDME-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.60
Rot. Bonds4

About 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

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 (PubChem CID 126719636) has the molecular formula C21H14N4O4S3 and a molecular weight of 482.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126719636
Molecular FormulaC21H14N4O4S3
Molecular Weight482.57 g/mol
Exact Mass482.02
IUPAC Name6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2nccs2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H14N4O4S3/c26-18(23-10-13-11-24-21(31-13)20-22-7-8-30-20)12-5-6-17-15(9-12)25-19(27)14-3-1-2-4-16(14)32(17,28)29/h1-9,11H,10H2,(H,23,26)(H,25,27)
InChIKeyYFRHGLLYIMZDME-UHFFFAOYSA-N
XLogP3.60
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(5-amino-2-pyridinyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719440
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
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-[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-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394132
N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719619
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
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
6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139415137
tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
CID 126719441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cnc(-c2nccs2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 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?
The InChIKey is YFRHGLLYIMZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S3/c26-18(23-10-13-11-24-21(31-13)20-22-7-8-30-20)12-5-6-17-15(9-12)25-19(27)14-3-1-2-4-16(14)32(17,28)29/h1-9,11H,10H2,(H,23,26)(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 482.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).