tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate

C13H20N2O3S — CID 170222019

IUPACtert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
SMILESC=C(CCNc1ncc(C(=O)OC(C)(C)C)s1)OC
InChIInChI=1S/C13H20N2O3S/c1-9(17-5)6-7-14-12-15-8-10(19-12)11(16)18-13(2,3)4/h8H,1,6-7H2,2-5H3,(H,14,15)
InChIKeyGBYCCTNXFQXADA-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate

tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate (PubChem CID 170222019) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
PubChem CID170222019
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
SMILESC=C(CCNc1ncc(C(=O)OC(C)(C)C)s1)OC
InChIInChI=1S/C13H20N2O3S/c1-9(17-5)6-7-14-12-15-8-10(19-12)11(16)18-13(2,3)4/h8H,1,6-7H2,2-5H3,(H,14,15)
InChIKeyGBYCCTNXFQXADA-UHFFFAOYSA-N
XLogP3.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
CID 153362299
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
tert-butyl 2-[ethyl(3-methylbut-3-enyl)amino]-1,3-thiazole-5-carboxylate
CID 170222020
1-[2-(propylamino)-1,3-thiazol-5-yl]ethanone
CID 58688654
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 113405769
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 80571719
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate (CID 170222019) is tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate is C=C(CCNc1ncc(C(=O)OC(C)(C)C)s1)OC.
What is the InChIKey of tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is GBYCCTNXFQXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(17-5)6-7-14-12-15-8-10(19-12)11(16)18-13(2,3)4/h8H,1,6-7H2,2-5H3,(H,14,15).
What are the key properties of tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate?
tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170222019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).