methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate

C20H26N2O3S — CID 122686315

IUPACmethyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc3c(s2)C(C)(C)CC(O)C3(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-19(2)11-14(23)20(3,4)15-16(19)26-18(21-15)22(5)13-9-7-12(8-10-13)17(24)25-6/h7-10,14,23H,11H2,1-6H3
InChIKeyQCLSCLCCATXTOS-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.02
Rot. Bonds3

About methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate

methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate (PubChem CID 122686315) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate
PubChem CID122686315
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc3c(s2)C(C)(C)CC(O)C3(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-19(2)11-14(23)20(3,4)15-16(19)26-18(21-15)22(5)13-9-7-12(8-10-13)17(24)25-6/h7-10,14,23H,11H2,1-6H3
InChIKeyQCLSCLCCATXTOS-UHFFFAOYSA-N
XLogP4.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate with MolForge

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Related Compounds

4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[(4,4,7,7-tetramethyl-5-oxo-6H-1,3-benzothiazol-2-yl)amino]benzoate
CID 118238602
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
amino 6-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate
CID 147233188
methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650
methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62982034
methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
CID 59417573
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-[[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-methylamino]benzoate
CID 138015450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate?
The IUPAC name of methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate (CID 122686315) is methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate?
The canonical SMILES for methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate is COC(=O)c1ccc(N(C)c2nc3c(s2)C(C)(C)CC(O)C3(C)C)cc1.
What is the InChIKey of methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate?
The InChIKey is QCLSCLCCATXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-19(2)11-14(23)20(3,4)15-16(19)26-18(21-15)22(5)13-9-7-12(8-10-13)17(24)25-6/h7-10,14,23H,11H2,1-6H3.
What are the key properties of methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate?
methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate has a molecular weight of 374.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-hydroxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-methylamino]benzoate is sourced from PubChem (CID 122686315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).