N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C18H14N4O2S3 — CID 3159010

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H14N4O2S3/c23-15(10-22-13-8-4-5-9-14(13)26-18(22)24)19-16-20-21-17(27-16)25-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,23)
InChIKeyMYRRTIGYKKSUHI-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.85
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 3159010) has the molecular formula C18H14N4O2S3 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID3159010
Molecular FormulaC18H14N4O2S3
Molecular Weight414.54 g/mol
Exact Mass414.03
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H14N4O2S3/c23-15(10-22-13-8-4-5-9-14(13)26-18(22)24)19-16-20-21-17(27-16)25-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,23)
InChIKeyMYRRTIGYKKSUHI-UHFFFAOYSA-N
XLogP3.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 3159010) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is O=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is MYRRTIGYKKSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S3/c23-15(10-22-13-8-4-5-9-14(13)26-18(22)24)19-16-20-21-17(27-16)25-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,23).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 414.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 3159010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).