ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate

C18H18N2O2S — CID 110827349

IUPACethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCc3ccccc3C)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-3-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyMOINPATZROPZFR-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.39
Rot. Bonds5

About ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 110827349) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID110827349
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCc3ccccc3C)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-3-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyMOINPATZROPZFR-UHFFFAOYSA-N
XLogP4.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate (CID 110827349) is ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NCc3ccccc3C)sc2c1.
What is the InChIKey of ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MOINPATZROPZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 110827349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).