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

C14H15ClN2O2S — CID 60982784

IUPACmethyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCCc1ncc(CNc2cc(C(=O)OC)ccc2Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-13-17-8-10(20-13)7-16-12-6-9(14(18)19-2)4-5-11(12)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyXETMOVMMHWDLLA-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.76
Rot. Bonds5

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

methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 60982784) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID60982784
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCCc1ncc(CNc2cc(C(=O)OC)ccc2Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-13-17-8-10(20-13)7-16-12-6-9(14(18)19-2)4-5-11(12)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyXETMOVMMHWDLLA-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 60983542
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxyaniline
CID 54883557
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxyphenyl]acetamide
CID 60982787
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-methylpropanoate
CID 60983148
2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 81263663

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate (CID 60982784) is methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate is CCc1ncc(CNc2cc(C(=O)OC)ccc2Cl)s1.
What is the InChIKey of methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is XETMOVMMHWDLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-13-17-8-10(20-13)7-16-12-6-9(14(18)19-2)4-5-11(12)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate?
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 310.81 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 60982784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).