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

C9H9N5O3S3 — CID 65205894

IUPAC2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCc1nnsc1C(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H9N5O3S3/c1-2-4-6(20-14-11-4)7(17)10-8-12-13-9(19-8)18-3-5(15)16/h2-3H2,1H3,(H,15,16)(H,10,12,17)
InChIKeyUNDRJMLGNHELMD-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.38
Rot. Bonds6

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

2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 65205894) has the molecular formula C9H9N5O3S3 and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID65205894
Molecular FormulaC9H9N5O3S3
Molecular Weight331.40 g/mol
Exact Mass330.99
IUPAC Name2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCc1nnsc1C(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H9N5O3S3/c1-2-4-6(20-14-11-4)7(17)10-8-12-13-9(19-8)18-3-5(15)16/h2-3H2,1H3,(H,15,16)(H,10,12,17)
InChIKeyUNDRJMLGNHELMD-UHFFFAOYSA-N
XLogP1.38
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[5-(cyclopentylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-ethylthiadiazole-5-carboxamide
CID 171343250
4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 30582501
4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 171355430
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114022478
2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283377
4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 121029160
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-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61286124
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 115298478

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 65205894) is 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCc1nnsc1C(=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is UNDRJMLGNHELMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S3/c1-2-4-6(20-14-11-4)7(17)10-8-12-13-9(19-8)18-3-5(15)16/h2-3H2,1H3,(H,15,16)(H,10,12,17).
What are the key properties of 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 331.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65205894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).