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

C9H9N5O3S2 — CID 114022478

IUPAC2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCn1cnc(C(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C9H9N5O3S2/c1-14-2-5(10-4-14)7(17)11-8-12-13-9(19-8)18-3-6(15)16/h2,4H,3H2,1H3,(H,15,16)(H,11,12,17)
InChIKeyFLWZLSNMEZESQN-UHFFFAOYSA-N
MW299.34 g/mol
LogP0.70
Rot. Bonds5

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

2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 114022478) has the molecular formula C9H9N5O3S2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID114022478
Molecular FormulaC9H9N5O3S2
Molecular Weight299.34 g/mol
Exact Mass299.01
IUPAC Name2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCn1cnc(C(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C9H9N5O3S2/c1-14-2-5(10-4-14)7(17)11-8-12-13-9(19-8)18-3-6(15)16/h2,4H,3H2,1H3,(H,15,16)(H,11,12,17)
InChIKeyFLWZLSNMEZESQN-UHFFFAOYSA-N
XLogP0.70
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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2-[[5-[(2-chloro-5-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 114022478) is 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cn1cnc(C(=O)Nc2nnc(SCC(=O)O)s2)c1.
What is the InChIKey of 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FLWZLSNMEZESQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S2/c1-14-2-5(10-4-14)7(17)11-8-12-13-9(19-8)18-3-6(15)16/h2,4H,3H2,1H3,(H,15,16)(H,11,12,17).
What are the key properties of 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 299.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-methylimidazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114022478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).