ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C21H19N5O4S2 — CID 27400256

IUPACethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3nnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C21H19N5O4S2/c1-2-30-20(29)11-7-8-13-15(9-11)32-21(22-13)23-16(27)10-26-19(28)17-12-5-3-4-6-14(12)31-18(17)24-25-26/h7-9H,2-6,10H2,1H3,(H,22,23,27)
InChIKeyPTIULJUUAUZBHB-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 27400256) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID27400256
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Nameethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3nnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C21H19N5O4S2/c1-2-30-20(29)11-7-8-13-15(9-11)32-21(22-13)23-16(27)10-26-19(28)17-12-5-3-4-6-14(12)31-18(17)24-25-26/h7-9H,2-6,10H2,1H3,(H,22,23,27)
InChIKeyPTIULJUUAUZBHB-UHFFFAOYSA-N
XLogP3.16
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400259
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 16800491
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 28527423
ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39763580
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39764325
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895598
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
ethyl 2-[[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39774154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 27400256) is ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Cn3nnc4sc5c(c4c3=O)CCCC5)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PTIULJUUAUZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-2-30-20(29)11-7-8-13-15(9-11)32-21(22-13)23-16(27)10-26-19(28)17-12-5-3-4-6-14(12)31-18(17)24-25-26/h7-9H,2-6,10H2,1H3,(H,22,23,27).
What are the key properties of ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 469.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 27400256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).