tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate

C15H24N2O2S — CID 54268895

IUPACtert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
SMILESCCCCCC=C(C(=O)OC(C)(C)C)c1csc(N)n1
InChIInChI=1S/C15H24N2O2S/c1-5-6-7-8-9-11(12-10-20-14(16)17-12)13(18)19-15(2,3)4/h9-10H,5-8H2,1-4H3,(H2,16,17)
InChIKeyRITCHOSHNXFHQB-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate

tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate (PubChem CID 54268895) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
PubChem CID54268895
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
SMILESCCCCCC=C(C(=O)OC(C)(C)C)c1csc(N)n1
InChIInChI=1S/C15H24N2O2S/c1-5-6-7-8-9-11(12-10-20-14(16)17-12)13(18)19-15(2,3)4/h9-10H,5-8H2,1-4H3,(H2,16,17)
InChIKeyRITCHOSHNXFHQB-UHFFFAOYSA-N
XLogP4.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
CID 54365133
1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
CID 102530242
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591
5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
CID 57205921
2-methylpropyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
CID 15053527
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The IUPAC name of tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate (CID 54268895) is tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate.
What is the SMILES notation for tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The canonical SMILES for tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate is CCCCCC=C(C(=O)OC(C)(C)C)c1csc(N)n1.
What is the InChIKey of tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The InChIKey is RITCHOSHNXFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-6-7-8-9-11(12-10-20-14(16)17-12)13(18)19-15(2,3)4/h9-10H,5-8H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate has a molecular weight of 296.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate is sourced from PubChem (CID 54268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).