benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate

C19H21BrN2O3S — CID 126737552

IUPACbenzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
SMILESC=C[C@@H]1C[C@H](C)OC[C@@]1(NC(=O)OCc1ccccc1)c1nc(Br)cs1
InChIInChI=1S/C19H21BrN2O3S/c1-3-15-9-13(2)25-12-19(15,17-21-16(20)11-26-17)22-18(23)24-10-14-7-5-4-6-8-14/h3-8,11,13,15H,1,9-10,12H2,2H3,(H,22,23)/t13-,15+,19-/m0/s1
InChIKeyLKZBYNOUVISSKI-OHNRDTAOSA-N
MW437.36 g/mol
LogP4.64
Rot. Bonds5

About benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate

benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate (PubChem CID 126737552) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
PubChem CID126737552
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Namebenzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
SMILESC=C[C@@H]1C[C@H](C)OC[C@@]1(NC(=O)OCc1ccccc1)c1nc(Br)cs1
InChIInChI=1S/C19H21BrN2O3S/c1-3-15-9-13(2)25-12-19(15,17-21-16(20)11-26-17)22-18(23)24-10-14-7-5-4-6-8-14/h3-8,11,13,15H,1,9-10,12H2,2H3,(H,22,23)/t13-,15+,19-/m0/s1
InChIKeyLKZBYNOUVISSKI-OHNRDTAOSA-N
XLogP4.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
CID 66770266
2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
CID 141136857
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate (CID 126737552) is benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate is C=C[C@@H]1C[C@H](C)OC[C@@]1(NC(=O)OCc1ccccc1)c1nc(Br)cs1.
What is the InChIKey of benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate?
The InChIKey is LKZBYNOUVISSKI-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-3-15-9-13(2)25-12-19(15,17-21-16(20)11-26-17)22-18(23)24-10-14-7-5-4-6-8-14/h3-8,11,13,15H,1,9-10,12H2,2H3,(H,22,23)/t13-,15+,19-/m0/s1.
What are the key properties of benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate?
benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate has a molecular weight of 437.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate is sourced from PubChem (CID 126737552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).