2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H8N4O3S2 — CID 61283574

IUPAC2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESN#Cc1cccc(C(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C12H8N4O3S2/c13-5-7-2-1-3-8(4-7)10(19)14-11-15-16-12(21-11)20-6-9(17)18/h1-4H,6H2,(H,17,18)(H,14,15,19)
InChIKeyWQPKHRSYFZTTSC-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.84
Rot. Bonds5

About 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283574) has the molecular formula C12H8N4O3S2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283574
Molecular FormulaC12H8N4O3S2
Molecular Weight320.36 g/mol
Exact Mass320.00
IUPAC Name2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESN#Cc1cccc(C(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C12H8N4O3S2/c13-5-7-2-1-3-8(4-7)10(19)14-11-15-16-12(21-11)20-6-9(17)18/h1-4H,6H2,(H,17,18)(H,14,15,19)
InChIKeyWQPKHRSYFZTTSC-UHFFFAOYSA-N
XLogP1.84
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-cyanobenzamide
CID 79512579
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-[[5-(thiophene-3-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285937
3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3357173
3-methyl-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3290505
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
CID 42805382
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283574) is 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is N#Cc1cccc(C(=O)Nc2nnc(SCC(=O)O)s2)c1.
What is the InChIKey of 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WQPKHRSYFZTTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S2/c13-5-7-2-1-3-8(4-7)10(19)14-11-15-16-12(21-11)20-6-9(17)18/h1-4H,6H2,(H,17,18)(H,14,15,19).
What are the key properties of 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 320.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).