ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

C22H27N3O4S2 — CID 24582478

IUPACethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CN1C(=O)CSc2ccccc21)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H27N3O4S2/c1-4-6-9-12-24(22-23-15(3)20(31-22)21(28)29-5-2)18(26)13-25-16-10-7-8-11-17(16)30-14-19(25)27/h7-8,10-11H,4-6,9,12-14H2,1-3H3
InChIKeyQJKNMAUXKQKHPK-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.29
Rot. Bonds9

About ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (PubChem CID 24582478) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
PubChem CID24582478
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Nameethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CN1C(=O)CSc2ccccc21)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H27N3O4S2/c1-4-6-9-12-24(22-23-15(3)20(31-22)21(28)29-5-2)18(26)13-25-16-10-7-8-11-17(16)30-14-19(25)27/h7-8,10-11H,4-6,9,12-14H2,1-3H3
InChIKeyQJKNMAUXKQKHPK-UHFFFAOYSA-N
XLogP4.29
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[benzyl-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2368566
ethyl 4-methyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478179
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
CID 119232485
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 55632993
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 38881217
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119653152
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
CID 139086294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (CID 24582478) is ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)CN1C(=O)CSc2ccccc21)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is QJKNMAUXKQKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-6-9-12-24(22-23-15(3)20(31-22)21(28)29-5-2)18(26)13-25-16-10-7-8-11-17(16)30-14-19(25)27/h7-8,10-11H,4-6,9,12-14H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24582478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).