1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

C31H23ClN8O10S3 — CID 159317044

IUPAC1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(C(=O)Cl)n1.COC(=O)c1nsc(C(=O)O)n1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccccc23)n1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H9N3O3S.C8H7N.C5H3ClN2O3S.C5H4N2O4S/c1-19-13(18)11-15-12(20-16-11)10(17)8-6-14-9-5-3-2-4-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-11-5(10)3-7-4(2(6)9)12-8-3;1-11-5(10)2-6-3(4(8)9)12-7-2/h2-6,14H,1H3;1-6,9H;1H3;1H3,(H,8,9)
InChIKeyLDGQZHDFTHTBDD-UHFFFAOYSA-N
MW799.22 g/mol
LogP4.93
Rot. Bonds7

About 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 159317044) has the molecular formula C31H23ClN8O10S3 and a molecular weight of 799.22 g/mol. Its IUPAC name is 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
PubChem CID159317044
Molecular FormulaC31H23ClN8O10S3
Molecular Weight799.22 g/mol
Exact Mass798.04
IUPAC Name1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(C(=O)Cl)n1.COC(=O)c1nsc(C(=O)O)n1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccccc23)n1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H9N3O3S.C8H7N.C5H3ClN2O3S.C5H4N2O4S/c1-19-13(18)11-15-12(20-16-11)10(17)8-6-14-9-5-3-2-4-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-11-5(10)3-7-4(2(6)9)12-8-3;1-11-5(10)2-6-3(4(8)9)12-7-2/h2-6,14H,1H3;1-6,9H;1H3;1H3,(H,8,9)
InChIKeyLDGQZHDFTHTBDD-UHFFFAOYSA-N
XLogP4.93
TPSA259.26 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (CID 159317044) is 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nsc(C(=O)Cl)n1.COC(=O)c1nsc(C(=O)O)n1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccccc23)n1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is LDGQZHDFTHTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S.C8H7N.C5H3ClN2O3S.C5H4N2O4S/c1-19-13(18)11-15-12(20-16-11)10(17)8-6-14-9-5-3-2-4-7(8)9;1-2-4-8-7(3-1)5-6-9-8;1-11-5(10)3-7-4(2(6)9)12-8-3;1-11-5(10)2-6-3(4(8)9)12-7-2/h2-6,14H,1H3;1-6,9H;1H3;1H3,(H,8,9).
What are the key properties of 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?
1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 799.22 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 159317044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).