N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

C11H9ClN4O2S2 — CID 7191001

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN4O2S2/c12-7-3-1-6(2-4-7)9(18)14-10-15-16-11(20-10)19-5-8(13)17/h1-4H,5H2,(H2,13,17)(H,14,15,18)
InChIKeyPKMLIGLVSNVGES-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.02
Rot. Bonds5

About N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 7191001) has the molecular formula C11H9ClN4O2S2 and a molecular weight of 328.81 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID7191001
Molecular FormulaC11H9ClN4O2S2
Molecular Weight328.81 g/mol
Exact Mass327.99
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESNC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN4O2S2/c12-7-3-1-6(2-4-7)9(18)14-10-15-16-11(20-10)19-5-8(13)17/h1-4H,5H2,(H2,13,17)(H,14,15,18)
InChIKeyPKMLIGLVSNVGES-UHFFFAOYSA-N
XLogP2.02
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 7191001) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The InChIKey is PKMLIGLVSNVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S2/c12-7-3-1-6(2-4-7)9(18)14-10-15-16-11(20-10)19-5-8(13)17/h1-4H,5H2,(H2,13,17)(H,14,15,18).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 328.81 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 7191001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).