propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate

C18H18N2O2S — CID 82549746

IUPACpropyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCOC(=O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-2-10-22-17(21)14-8-9-15-16(11-14)23-18(20-15)19-12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3,(H,19,20)
InChIKeyPTUSOUPUGSHISL-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.48
Rot. Bonds6

About propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate

propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 82549746) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID82549746
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Namepropyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCOC(=O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S/c1-2-10-22-17(21)14-8-9-15-16(11-14)23-18(20-15)19-12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3,(H,19,20)
InChIKeyPTUSOUPUGSHISL-UHFFFAOYSA-N
XLogP4.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710

Frequently Asked Questions

What is the IUPAC name of propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate (CID 82549746) is propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate is CCCOC(=O)c1ccc2nc(NCc3ccccc3)sc2c1.
What is the InChIKey of propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is PTUSOUPUGSHISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-10-22-17(21)14-8-9-15-16(11-14)23-18(20-15)19-12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3,(H,19,20).
What are the key properties of propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate?
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82549746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).