ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate

C14H15ClN2O2S — CID 168580385

IUPACethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(NCc2cnc(Cl)s2)cc1C
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)12-5-4-10(6-9(12)2)16-7-11-8-17-14(15)20-11/h4-6,8,16H,3,7H2,1-2H3
InChIKeyODLWYMZGHLNERJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.89
Rot. Bonds5

About ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate

ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate (PubChem CID 168580385) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
PubChem CID168580385
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Nameethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(NCc2cnc(Cl)s2)cc1C
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)12-5-4-10(6-9(12)2)16-7-11-8-17-14(15)20-11/h4-6,8,16H,3,7H2,1-2H3
InChIKeyODLWYMZGHLNERJ-UHFFFAOYSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
CID 168582778
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
CID 168583525
N-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168580981
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
CID 168581821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate?
The IUPAC name of ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate (CID 168580385) is ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate is CCOC(=O)c1ccc(NCc2cnc(Cl)s2)cc1C.
What is the InChIKey of ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate?
The InChIKey is ODLWYMZGHLNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-19-13(18)12-5-4-10(6-9(12)2)16-7-11-8-17-14(15)20-11/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate?
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate has a molecular weight of 310.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 168580385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).