methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate

C16H23N3O6S — CID 53382948

IUPACmethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)Nc1nc(CCNC(=O)OC(C)(C)C)c(C(=O)OC)s1
InChIInChI=1S/C16H23N3O6S/c1-6-9-24-15(22)19-13-18-10(11(26-13)12(20)23-5)7-8-17-14(21)25-16(2,3)4/h6H,1,7-9H2,2-5H3,(H,17,21)(H,18,19,22)
InChIKeyVNOSJPQJXZTNRM-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.73
Rot. Bonds7

About methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate

methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate (PubChem CID 53382948) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate
PubChem CID53382948
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Namemethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)Nc1nc(CCNC(=O)OC(C)(C)C)c(C(=O)OC)s1
InChIInChI=1S/C16H23N3O6S/c1-6-9-24-15(22)19-13-18-10(11(26-13)12(20)23-5)7-8-17-14(21)25-16(2,3)4/h6H,1,7-9H2,2-5H3,(H,17,21)(H,18,19,22)
InChIKeyVNOSJPQJXZTNRM-UHFFFAOYSA-N
XLogP2.73
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
deuterioethane;methane;methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate;methyl 2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 165107559
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
CID 86616446
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2H-triazole-4-carboxylate
CID 101484978
methyl 2-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophene-3-carboxylate
CID 15889784
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
CID 90800307
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 91979202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate (CID 53382948) is methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate is C=CCOC(=O)Nc1nc(CCNC(=O)OC(C)(C)C)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VNOSJPQJXZTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-6-9-24-15(22)19-13-18-10(11(26-13)12(20)23-5)7-8-17-14(21)25-16(2,3)4/h6H,1,7-9H2,2-5H3,(H,17,21)(H,18,19,22).
What are the key properties of methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate?
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(prop-2-enoxycarbonylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53382948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).