methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate

C12H13N3O2S — CID 96666425

IUPACmethyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2csc(N)n2)c1
InChIInChI=1S/C12H13N3O2S/c1-17-11(16)8-3-2-4-9(5-8)14-6-10-7-18-12(13)15-10/h2-5,7,14H,6H2,1H3,(H2,13,15)
InChIKeyPZOLLABMHXZICU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds4

About methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate

methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate (PubChem CID 96666425) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
PubChem CID96666425
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2csc(N)n2)c1
InChIInChI=1S/C12H13N3O2S/c1-17-11(16)8-3-2-4-9(5-8)14-6-10-7-18-12(13)15-10/h2-5,7,14H,6H2,1H3,(H2,13,15)
InChIKeyPZOLLABMHXZICU-UHFFFAOYSA-N
XLogP2.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylbenzamide
CID 43693975
ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
CID 87813011
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl 3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 9123441
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
CID 55120222
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
4-[(2-methoxyanilino)methyl]-1,3-thiazol-2-amine
CID 82476196
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
3-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methylamino]benzamide
CID 146125202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate (CID 96666425) is methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate is COC(=O)c1cccc(NCc2csc(N)n2)c1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate?
The InChIKey is PZOLLABMHXZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-11(16)8-3-2-4-9(5-8)14-6-10-7-18-12(13)15-10/h2-5,7,14H,6H2,1H3,(H2,13,15).
What are the key properties of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate?
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 96666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).