N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide

C15H9N3O3S — CID 15836222

IUPACN-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C1C=CC(=O)C(c2nnc(NC(=O)c3ccccc3)s2)=C1
InChIInChI=1S/C15H9N3O3S/c19-10-6-7-12(20)11(8-10)14-17-18-15(22-14)16-13(21)9-4-2-1-3-5-9/h1-8H,(H,16,18,21)
InChIKeyTZNWGTJVYDNBAW-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.88
Rot. Bonds3

About N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide

N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 15836222) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID15836222
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC NameN-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C1C=CC(=O)C(c2nnc(NC(=O)c3ccccc3)s2)=C1
InChIInChI=1S/C15H9N3O3S/c19-10-6-7-12(20)11(8-10)14-17-18-15(22-14)16-13(21)9-4-2-1-3-5-9/h1-8H,(H,16,18,21)
InChIKeyTZNWGTJVYDNBAW-UHFFFAOYSA-N
XLogP1.88
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4222808
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate
CID 25231506
4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]benzamide
CID 56548861
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 35565242
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 15836222) is N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide is O=C1C=CC(=O)C(c2nnc(NC(=O)c3ccccc3)s2)=C1.
What is the InChIKey of N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is TZNWGTJVYDNBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c19-10-6-7-12(20)11(8-10)14-17-18-15(22-14)16-13(21)9-4-2-1-3-5-9/h1-8H,(H,16,18,21).
What are the key properties of N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 311.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 15836222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).