methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

C12H11N3O3S — CID 46493816

IUPACmethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-10(16)8-4-3-5-9(6-8)11(17)18-2/h3-6H,1-2H3,(H,13,15,16)
InChIKeyOOXRACMDIKDPHD-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.89
Rot. Bonds3

About methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (PubChem CID 46493816) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
PubChem CID46493816
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-10(16)8-4-3-5-9(6-8)11(17)18-2/h3-6H,1-2H3,(H,13,15,16)
InChIKeyOOXRACMDIKDPHD-UHFFFAOYSA-N
XLogP1.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179662
2,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 16644458
N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 2449777
4-methyl-2-[(3-methylbenzoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 3870990
4-hydroxy-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 113357489
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 17421337
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(triazol-1-yl)benzamide
CID 75389637
methyl 3-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 108799748
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl] carbamate
CID 118378788
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (CID 46493816) is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The InChIKey is OOXRACMDIKDPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-14-15-12(19-7)13-10(16)8-4-3-5-9(6-8)11(17)18-2/h3-6H,1-2H3,(H,13,15,16).
What are the key properties of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate has a molecular weight of 277.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 46493816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).