methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate

C18H15N3O3S — CID 100748907

IUPACmethyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1snnc1-c1ccc(C)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)15-16(25-21-20-15)17(22)19-14-6-4-3-5-13(14)18(23)24-2/h3-10H,1-2H3,(H,19,22)
InChIKeyLRAXTHNMWCJOGF-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate

methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate (PubChem CID 100748907) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate
PubChem CID100748907
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1snnc1-c1ccc(C)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)15-16(25-21-20-15)17(22)19-14-6-4-3-5-13(14)18(23)24-2/h3-10H,1-2H3,(H,19,22)
InChIKeyLRAXTHNMWCJOGF-UHFFFAOYSA-N
XLogP3.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-4-phenylthiadiazole-5-carboxamide
CID 100745447
N-(2-chlorophenyl)-4-phenylthiadiazole-5-carboxamide
CID 100745439
N-(2-acetylphenyl)-4-methylthiadiazole-5-carboxamide
CID 7576719
N-benzhydryl-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100749195
N-ethyl-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748441
N-(2-methoxyphenyl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747133
4-(4-fluorophenyl)-N-(2-phenoxyphenyl)thiadiazole-5-carboxamide
CID 100750257
N-(2-methoxy-5-methylphenyl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747205
methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
CID 26817794
methyl 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoate
CID 115872529
4-(4-bromophenyl)-N-(2,6-dimethylphenyl)thiadiazole-5-carboxamide
CID 100750600
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate (CID 100748907) is methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1snnc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate?
The InChIKey is LRAXTHNMWCJOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-7-9-12(10-8-11)15-16(25-21-20-15)17(22)19-14-6-4-3-5-13(14)18(23)24-2/h3-10H,1-2H3,(H,19,22).
What are the key properties of methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate?
methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate has a molecular weight of 353.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 100748907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).