methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate

C13H13ClN2O2S — CID 64993310

IUPACmethyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2nccs2)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-8(12-15-5-6-19-12)16-9-3-4-11(14)10(7-9)13(17)18-2/h3-8,16H,1-2H3
InChIKeyCOTQOZXTPFGMAI-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate

methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate (PubChem CID 64993310) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
PubChem CID64993310
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2nccs2)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-8(12-15-5-6-19-12)16-9-3-4-11(14)10(7-9)13(17)18-2/h3-8,16H,1-2H3
InChIKeyCOTQOZXTPFGMAI-UHFFFAOYSA-N
XLogP3.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993607
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384
2-chloro-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 97357874
N-[4-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]acetamide
CID 64988274
3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988284
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
5-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 115490965
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993515
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate (CID 64993310) is methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate is COC(=O)c1cc(NC(C)c2nccs2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The InChIKey is COTQOZXTPFGMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(12-15-5-6-19-12)16-9-3-4-11(14)10(7-9)13(17)18-2/h3-8,16H,1-2H3.
What are the key properties of methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate has a molecular weight of 296.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 64993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).