methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate

C19H22N2O3S — CID 118238602

IUPACmethyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)CC(=O)C3(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-18(2)10-13(22)19(3,4)14-15(18)25-17(21-14)20-12-8-6-11(7-9-12)16(23)24-5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyGZPDQKGKWFPVMD-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.20
Rot. Bonds3

About methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate

methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate (PubChem CID 118238602) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate
PubChem CID118238602
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)CC(=O)C3(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-18(2)10-13(22)19(3,4)14-15(18)25-17(21-14)20-12-8-6-11(7-9-12)16(23)24-5/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyGZPDQKGKWFPVMD-UHFFFAOYSA-N
XLogP4.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111716
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 2-(4-methylanilino)-4-oxo-1,3-thiazine-6-carboxylate
CID 4097800
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate
CID 122686315
methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111719
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate (CID 118238602) is methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)CC(=O)C3(C)C)cc1.
What is the InChIKey of methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate?
The InChIKey is GZPDQKGKWFPVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-18(2)10-13(22)19(3,4)14-15(18)25-17(21-14)20-12-8-6-11(7-9-12)16(23)24-5/h6-9H,10H2,1-5H3,(H,20,21).
What are the key properties of methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate?
methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate has a molecular weight of 358.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate is sourced from PubChem (CID 118238602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).