N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide

C11H10N4O3S2 — CID 171781527

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide
SMILESCSc1nnc(NC(=O)c2onc3c2CCCC3=O)s1
InChIInChI=1S/C11H10N4O3S2/c1-19-11-14-13-10(20-11)12-9(17)8-5-3-2-4-6(16)7(5)15-18-8/h2-4H2,1H3,(H,12,13,17)
InChIKeyOLBLYLXBYWMJNJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.02
Rot. Bonds3

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide (PubChem CID 171781527) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide
PubChem CID171781527
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide
SMILESCSc1nnc(NC(=O)c2onc3c2CCCC3=O)s1
InChIInChI=1S/C11H10N4O3S2/c1-19-11-14-13-10(20-11)12-9(17)8-5-3-2-4-6(16)7(5)15-18-8/h2-4H2,1H3,(H,12,13,17)
InChIKeyOLBLYLXBYWMJNJ-UHFFFAOYSA-N
XLogP2.02
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.02
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'}

Analyze N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide (CID 171781527) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide is CSc1nnc(NC(=O)c2onc3c2CCCC3=O)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide?
The InChIKey is OLBLYLXBYWMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c1-19-11-14-13-10(20-11)12-9(17)8-5-3-2-4-6(16)7(5)15-18-8/h2-4H2,1H3,(H,12,13,17).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-7-oxo-5,6-dihydro-4H-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 171781527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).