tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate

C12H16N2O3S — CID 88680289

IUPACtert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESC/C=C(/C=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N2O3S/c1-5-8(6-15)9-7-18-10(13-9)14-11(16)17-12(2,3)4/h5-7H,1-4H3,(H,13,14,16)/b8-5-
InChIKeyNZCMXHUQLAKOGZ-YVMONPNESA-N
MW268.34 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 88680289) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID88680289
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nametert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESC/C=C(/C=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N2O3S/c1-5-8(6-15)9-7-18-10(13-9)14-11(16)17-12(2,3)4/h5-7H,1-4H3,(H,13,14,16)/b8-5-
InChIKeyNZCMXHUQLAKOGZ-YVMONPNESA-N
XLogP3.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
CID 10042292
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
CID 154331598
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
CID 10043598
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate (CID 88680289) is tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate is C/C=C(/C=O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is NZCMXHUQLAKOGZ-YVMONPNESA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-5-8(6-15)9-7-18-10(13-9)14-11(16)17-12(2,3)4/h5-7H,1-4H3,(H,13,14,16)/b8-5-.
What are the key properties of tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 268.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 88680289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).