methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C23H16N2O4S — CID 3570586

IUPACmethyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H16N2O4S/c1-29-22(28)17-11-12-18-19(13-17)30-23(24-18)25-21(27)16-9-7-15(8-10-16)20(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25,27)
InChIKeyDZHVRSUZJWSLFJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.57
Rot. Bonds5

About methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3570586) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3570586
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H16N2O4S/c1-29-22(28)17-11-12-18-19(13-17)30-23(24-18)25-21(27)16-9-7-15(8-10-16)20(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25,27)
InChIKeyDZHVRSUZJWSLFJ-UHFFFAOYSA-N
XLogP4.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 3570586) is methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.
What is the InChIKey of methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DZHVRSUZJWSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-29-22(28)17-11-12-18-19(13-17)30-23(24-18)25-21(27)16-9-7-15(8-10-16)20(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25,27).
What are the key properties of methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzoylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3570586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).