ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate

C27H21N5O5S — CID 71716298

IUPACethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C27H21N5O5S/c1-2-37-26(36)16-12-13-20-21(14-16)38-27(29-20)30-22(33)15-28-24(34)23-18-10-6-7-11-19(18)25(35)32(31-23)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,28,34)(H,29,30,33)
InChIKeyDBCJOIZFAJJEFO-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 71716298) has the molecular formula C27H21N5O5S and a molecular weight of 527.56 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID71716298
Molecular FormulaC27H21N5O5S
Molecular Weight527.56 g/mol
Exact Mass527.13
IUPAC Nameethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C27H21N5O5S/c1-2-37-26(36)16-12-13-20-21(14-16)38-27(29-20)30-22(33)15-28-24(34)23-18-10-6-7-11-19(18)25(35)32(31-23)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,28,34)(H,29,30,33)
InChIKeyDBCJOIZFAJJEFO-UHFFFAOYSA-N
XLogP3.54
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 71716298) is ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1.
What is the InChIKey of ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DBCJOIZFAJJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O5S/c1-2-37-26(36)16-12-13-20-21(14-16)38-27(29-20)30-22(33)15-28-24(34)23-18-10-6-7-11-19(18)25(35)32(31-23)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,28,34)(H,29,30,33).
What are the key properties of ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 71716298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).