4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate

C16H13ClN6O5S3 — CID 157407185

IUPAC4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Cl.Cc1nnsc1C(=O)OCC#CCOC(=O)c1snnc1C
InChIInChI=1S/C12H10N4O4S2.C4H3ClN2OS/c1-7-9(21-15-13-7)11(17)19-5-3-4-6-20-12(18)10-8(2)14-16-22-10;1-2-3(4(5)8)9-7-6-2/h5-6H2,1-2H3;1H3
InChIKeyBNVXBXZIHXSQTR-UHFFFAOYSA-N
MW500.97 g/mol
LogP2.25
Rot. Bonds5

About 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate

4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate (PubChem CID 157407185) has the molecular formula C16H13ClN6O5S3 and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate
PubChem CID157407185
Molecular FormulaC16H13ClN6O5S3
Molecular Weight500.97 g/mol
Exact Mass499.98
IUPAC Name4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Cl.Cc1nnsc1C(=O)OCC#CCOC(=O)c1snnc1C
InChIInChI=1S/C12H10N4O4S2.C4H3ClN2OS/c1-7-9(21-15-13-7)11(17)19-5-3-4-6-20-12(18)10-8(2)14-16-22-10;1-2-3(4(5)8)9-7-6-2/h5-6H2,1-2H3;1H3
InChIKeyBNVXBXZIHXSQTR-UHFFFAOYSA-N
XLogP2.25
TPSA147.01 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dipropylamino)ethyl 4-methylthiadiazole-5-carboxylate
CID 20701446
4-methylthiadiazole-5-carbonyl chloride;1H-pyrazol-5-ylmethanol
CID 174975485
(3,4-dichlorophenyl)methyl 4-methylthiadiazole-5-carboxylate
CID 7576962
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576813
1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one
CID 105108161
4-methyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
CID 82722584
4-ethylthiadiazole-5-carbonyl chloride
CID 18524959
[2-(4-ethylanilino)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576923
2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide
CID 23003557
(E)-N-methoxy-1-(4-methylthiadiazol-5-yl)ethanimine;1-(4-methylthiadiazol-5-yl)ethanone
CID 172952600
4-methylthiadiazole-5-carbonitrile;4-methylthiadiazole-5-carboxamide
CID 90690649
N-(4-chlorophenoxy)sulfinyl-4-methylthiadiazole-5-carboxamide;4-methylthiadiazole-5-carbonyl chloride
CID 159761930

Frequently Asked Questions

What is the IUPAC name of 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate?
The IUPAC name of 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate (CID 157407185) is 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Cl.Cc1nnsc1C(=O)OCC#CCOC(=O)c1snnc1C.
What is the InChIKey of 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate?
The InChIKey is BNVXBXZIHXSQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S2.C4H3ClN2OS/c1-7-9(21-15-13-7)11(17)19-5-3-4-6-20-12(18)10-8(2)14-16-22-10;1-2-3(4(5)8)9-7-6-2/h5-6H2,1-2H3;1H3.
What are the key properties of 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate?
4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate has a molecular weight of 500.97 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 157407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).