N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C14H14N4O2S3 — CID 3163781

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2c(=O)sc3ccccc32)s1
InChIInChI=1S/C14H14N4O2S3/c1-2-21-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)22-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19)
InChIKeySLCAOGQBUWTSMW-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.06
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 3163781) has the molecular formula C14H14N4O2S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID3163781
Molecular FormulaC14H14N4O2S3
Molecular Weight366.49 g/mol
Exact Mass366.03
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2c(=O)sc3ccccc32)s1
InChIInChI=1S/C14H14N4O2S3/c1-2-21-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)22-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19)
InChIKeySLCAOGQBUWTSMW-UHFFFAOYSA-N
XLogP3.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.06
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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 3163781) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is CCSc1nnc(NC(=O)CCn2c(=O)sc3ccccc32)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is SLCAOGQBUWTSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S3/c1-2-21-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)22-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 366.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 3163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).