methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate

C19H19N3O4S — CID 15447243

IUPACmethyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(O)C(=O)CC2(C)NN=C(c3ccccc3)S2)cc1
InChIInChI=1S/C19H19N3O4S/c1-19(21-20-17(27-19)13-6-4-3-5-7-13)12-16(23)22(25)15-10-8-14(9-11-15)18(24)26-2/h3-11,21,25H,12H2,1-2H3
InChIKeyPHCJXOGDABUCRQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate

methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate (PubChem CID 15447243) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate
PubChem CID15447243
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(O)C(=O)CC2(C)NN=C(c3ccccc3)S2)cc1
InChIInChI=1S/C19H19N3O4S/c1-19(21-20-17(27-19)13-6-4-3-5-7-13)12-16(23)22(25)15-10-8-14(9-11-15)18(24)26-2/h3-11,21,25H,12H2,1-2H3
InChIKeyPHCJXOGDABUCRQ-UHFFFAOYSA-N
XLogP3.00
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]-N-phenylacetamide
CID 7046744
ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
CID 126091650
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
CID 10780981
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
CID 86696092
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 2-phenylazulene-6-carboxylate
CID 23257786
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate (CID 15447243) is methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(N(O)C(=O)CC2(C)NN=C(c3ccccc3)S2)cc1.
What is the InChIKey of methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is PHCJXOGDABUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-19(21-20-17(27-19)13-6-4-3-5-7-13)12-16(23)22(25)15-10-8-14(9-11-15)18(24)26-2/h3-11,21,25H,12H2,1-2H3.
What are the key properties of methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate?
methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 15447243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).