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

C10H9N3O4S2 — CID 61283377

IUPAC2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(C(=O)Nc2nnc(SCC(=O)O)s2)o1
InChIInChI=1S/C10H9N3O4S2/c1-5-2-3-6(17-5)8(16)11-9-12-13-10(19-9)18-4-7(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyZXYGNERCMNBLBP-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.87
Rot. Bonds5

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

2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283377) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283377
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(C(=O)Nc2nnc(SCC(=O)O)s2)o1
InChIInChI=1S/C10H9N3O4S2/c1-5-2-3-6(17-5)8(16)11-9-12-13-10(19-9)18-4-7(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyZXYGNERCMNBLBP-UHFFFAOYSA-N
XLogP1.87
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.87
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

2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
2-[[5-(thiophene-3-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285937
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114022478
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154
2-[[5-[(2-chloro-5-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106500243
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 21045903
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 115298478
2-[[5-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61286124

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283377) is 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1ccc(C(=O)Nc2nnc(SCC(=O)O)s2)o1.
What is the InChIKey of 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is ZXYGNERCMNBLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c1-5-2-3-6(17-5)8(16)11-9-12-13-10(19-9)18-4-7(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 299.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).