ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate

C20H17N3O3S — CID 141302869

IUPACethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1
InChIInChI=1S/C20H17N3O3S/c1-2-25-20(24)17-12-22-19(27-17)18-15-9-8-14(10-16(15)26-23-18)21-11-13-6-4-3-5-7-13/h3-10,12,21H,2,11H2,1H3
InChIKeyVZQZYEAZNCWLBP-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.74
Rot. Bonds6

About ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 141302869) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID141302869
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Nameethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1
InChIInChI=1S/C20H17N3O3S/c1-2-25-20(24)17-12-22-19(27-17)18-15-9-8-14(10-16(15)26-23-18)21-11-13-6-4-3-5-7-13/h3-10,12,21H,2,11H2,1H3
InChIKeyVZQZYEAZNCWLBP-UHFFFAOYSA-N
XLogP4.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide
CID 97446578
N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 131649487
ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 163508236
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
ethyl 2-(2,6-dibenzoyl-4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 141359710
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 154842535
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446548
ethyl 2-[(6-anilinopyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 141349333
ethyl 2-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 66643683
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate (CID 141302869) is ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2noc3cc(NCc4ccccc4)ccc23)s1.
What is the InChIKey of ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VZQZYEAZNCWLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-25-20(24)17-12-22-19(27-17)18-15-9-8-14(10-16(15)26-23-18)21-11-13-6-4-3-5-7-13/h3-10,12,21H,2,11H2,1H3.
What are the key properties of ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 141302869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).