methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate

C12H11ClN2O2S — CID 63657617

IUPACmethyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1nccs1
InChIInChI=1S/C12H11ClN2O2S/c1-17-12(16)9-6-8(13)2-3-10(9)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3
InChIKeyJILSUVGJWGGEKE-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.20
Rot. Bonds4

About methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate

methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate (PubChem CID 63657617) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
PubChem CID63657617
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Namemethyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1nccs1
InChIInChI=1S/C12H11ClN2O2S/c1-17-12(16)9-6-8(13)2-3-10(9)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3
InChIKeyJILSUVGJWGGEKE-UHFFFAOYSA-N
XLogP3.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-chloro-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate
CID 142587312
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
CID 107123927
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate (CID 63657617) is methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate is COC(=O)c1cc(Cl)ccc1NCc1nccs1.
What is the InChIKey of methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate?
The InChIKey is JILSUVGJWGGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-17-12(16)9-6-8(13)2-3-10(9)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3.
What are the key properties of methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate?
methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate has a molecular weight of 282.75 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate is sourced from PubChem (CID 63657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).