N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C21H20N6O4S2 — CID 134357895

IUPACN-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NC/C(=C/N)N(N)c2nccs2)ccc2c1NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H20N6O4S2/c1-12-14(19(28)25-11-13(10-22)27(23)21-24-8-9-32-21)6-7-17-18(12)26-20(29)15-4-2-3-5-16(15)33(17,30)31/h2-10H,11,22-23H2,1H3,(H,25,28)(H,26,29)/b13-10-
InChIKeyQUYPWUPJQLUKRD-RAXLEYEMSA-N
MW484.56 g/mol
LogP1.76
Rot. Bonds5

About N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 134357895) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID134357895
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC NameN-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NC/C(=C/N)N(N)c2nccs2)ccc2c1NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H20N6O4S2/c1-12-14(19(28)25-11-13(10-22)27(23)21-24-8-9-32-21)6-7-17-18(12)26-20(29)15-4-2-3-5-16(15)33(17,30)31/h2-10H,11,22-23H2,1H3,(H,25,28)(H,26,29)/b13-10-
InChIKeyQUYPWUPJQLUKRD-RAXLEYEMSA-N
XLogP1.76
TPSA160.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719386
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719354
N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126697307
lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate
CID 160532648
4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907526
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
ethyl N-amino-N-(1,3-thiazol-2-yl)carbamate
CID 175372903
1,3-diamino-1-(1,3-thiazol-2-yl)urea
CID 90009382
2-(2-cyanophenyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 51128195
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148
3-hydroxy-2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104583096
2-bromo-N-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 47182345

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 134357895) is N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NC/C(=C/N)N(N)c2nccs2)ccc2c1NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QUYPWUPJQLUKRD-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-12-14(19(28)25-11-13(10-22)27(23)21-24-8-9-32-21)6-7-17-18(12)26-20(29)15-4-2-3-5-16(15)33(17,30)31/h2-10H,11,22-23H2,1H3,(H,25,28)(H,26,29)/b13-10-.
What are the key properties of N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-2-[amino(1,3-thiazol-2-yl)amino]prop-2-enyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 134357895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).