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

C12H12ClN3O2S — CID 80606153

IUPACmethyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3O2S/c1-16(7-10-14-15-12(13)19-10)9-6-4-3-5-8(9)11(17)18-2/h3-6H,7H2,1-2H3
InChIKeyMZOYSEFTCFQBDO-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.61
Rot. Bonds4

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

methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate (PubChem CID 80606153) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
PubChem CID80606153
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Namemethyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)Cc1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3O2S/c1-16(7-10-14-15-12(13)19-10)9-6-4-3-5-8(9)11(17)18-2/h3-6H,7H2,1-2H3
InChIKeyMZOYSEFTCFQBDO-UHFFFAOYSA-N
XLogP2.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
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methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
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methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
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methyl 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzoate
CID 102878528
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
methyl 2-[(1-ethylimidazol-2-yl)methyl-methylamino]benzoate
CID 62738094
methyl 2-[[2-(aminomethyl)-4-pyridinyl]methyl-methylamino]benzoate
CID 63888273
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate (CID 80606153) is methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)Cc1nnc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate?
The InChIKey is MZOYSEFTCFQBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-16(7-10-14-15-12(13)19-10)9-6-4-3-5-8(9)11(17)18-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate?
methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate has a molecular weight of 297.77 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 80606153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).