benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

C11H10N2O2S — CID 126672044

IUPACbenzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C11H10N2O2S/c1-8-12-13-10(16-8)11(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyIWGXCBKRZKPEGM-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.20
Rot. Bonds3

About benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 126672044) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID126672044
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Namebenzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C11H10N2O2S/c1-8-12-13-10(16-8)11(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyIWGXCBKRZKPEGM-UHFFFAOYSA-N
XLogP2.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl benzoate
CID 2345
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 3,5-dimethylbenzoate
CID 54359872
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
benzyl acetate;carbamic acid
CID 159542161
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl acetate
CID 8785
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
benzyl 4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 21008271
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 126672044) is benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is Cc1nnc(C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is IWGXCBKRZKPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-8-12-13-10(16-8)11(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 126672044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).