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

C14H15ClN2O2S — CID 168582778

IUPACethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NCc1cnc(Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-6-4-5-9(2)12(11)16-7-10-8-17-14(15)20-10/h4-6,8,16H,3,7H2,1-2H3
InChIKeyOOHNSPSNMGNGCK-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.89
Rot. Bonds5

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

ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate (PubChem CID 168582778) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
PubChem CID168582778
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Nameethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NCc1cnc(Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-6-4-5-9(2)12(11)16-7-10-8-17-14(15)20-10/h4-6,8,16H,3,7H2,1-2H3
InChIKeyOOHNSPSNMGNGCK-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 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
ethyl 2-formamido-3-methylbenzoate
CID 168653246
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 8-chloro-4-(2-ethyl-6-methylanilino)quinoline-3-carboxylate
CID 23733695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate?
The IUPAC name of ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate (CID 168582778) is ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate is CCOC(=O)c1cccc(C)c1NCc1cnc(Cl)s1.
What is the InChIKey of ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate?
The InChIKey is OOHNSPSNMGNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-6-4-5-9(2)12(11)16-7-10-8-17-14(15)20-10/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate?
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-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 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 168582778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).