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

C13H13N3O3S — CID 139271005

IUPACmethyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(CNC(C)=O)s2)cc1
InChIInChI=1S/C13H13N3O3S/c1-8(17)14-7-11-15-16-12(20-11)9-3-5-10(6-4-9)13(18)19-2/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyVNLDHVSSHYDWCW-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.63
Rot. Bonds4

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

methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 139271005) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID139271005
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(CNC(C)=O)s2)cc1
InChIInChI=1S/C13H13N3O3S/c1-8(17)14-7-11-15-16-12(20-11)9-3-5-10(6-4-9)13(18)19-2/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyVNLDHVSSHYDWCW-UHFFFAOYSA-N
XLogP1.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methylcarbamic acid
CID 136641585
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
CID 66939699
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 20655660
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
N-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
CID 21156996
methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031
methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
CID 146872756
2-(cyclopropylmethylamino)-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]acetamide;hydrochloride
CID 119816640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 139271005) is methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(CNC(C)=O)s2)cc1.
What is the InChIKey of methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is VNLDHVSSHYDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(17)14-7-11-15-16-12(20-11)9-3-5-10(6-4-9)13(18)19-2/h3-6H,7H2,1-2H3,(H,14,17).
What are the key properties of methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 139271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).