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

C18H15N3O3S — CID 146872756

IUPACmethyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cc2nnc(-c3ccccc3)s2)cc1N
InChIInChI=1S/C18H15N3O3S/c1-24-18(23)13-8-7-12(9-14(13)19)15(22)10-16-20-21-17(25-16)11-5-3-2-4-6-11/h2-9H,10,19H2,1H3
InChIKeySONULKNZOHYOLE-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.00
Rot. Bonds5

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

methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate (PubChem CID 146872756) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
PubChem CID146872756
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Cc2nnc(-c3ccccc3)s2)cc1N
InChIInChI=1S/C18H15N3O3S/c1-24-18(23)13-8-7-12(9-14(13)19)15(22)10-16-20-21-17(25-16)11-5-3-2-4-6-11/h2-9H,10,19H2,1H3
InChIKeySONULKNZOHYOLE-UHFFFAOYSA-N
XLogP3.00
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 139271005
methyl 3-amino-4-(3-aminopropanoyl)benzoate
CID 129264159
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]pyridazine-3-carboxamide
CID 133379878
methyl 2-amino-4-benzamidobenzoate
CID 23466425
1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 160931970
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate?
The IUPAC name of methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate (CID 146872756) is methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate?
The canonical SMILES for methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate is COC(=O)c1ccc(C(=O)Cc2nnc(-c3ccccc3)s2)cc1N.
What is the InChIKey of methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate?
The InChIKey is SONULKNZOHYOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-24-18(23)13-8-7-12(9-14(13)19)15(22)10-16-20-21-17(25-16)11-5-3-2-4-6-11/h2-9H,10,19H2,1H3.
What are the key properties of methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate?
methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate has a molecular weight of 353.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate is sourced from PubChem (CID 146872756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).