methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

C18H15N3O3S2 — CID 55755780

IUPACmethyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C18H15N3O3S2/c1-24-16(23)14-9-5-8-13(10-14)15(22)19-17-20-21-18(26-17)25-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyTUODBLAPYWVLQN-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (PubChem CID 55755780) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
PubChem CID55755780
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Namemethyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C18H15N3O3S2/c1-24-16(23)14-9-5-8-13(10-14)15(22)19-17-20-21-18(26-17)25-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyTUODBLAPYWVLQN-UHFFFAOYSA-N
XLogP3.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (CID 55755780) is methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1.
What is the InChIKey of methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The InChIKey is TUODBLAPYWVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-24-16(23)14-9-5-8-13(10-14)15(22)19-17-20-21-18(26-17)25-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20,22).
What are the key properties of methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate has a molecular weight of 385.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 55755780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).