tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate

C12H18N2O5S — CID 170831615

IUPACtert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1nc(C=O)cs1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-4-8(16)9(17)10-14-7(5-15)6-20-10/h5-6,8-9,16-17H,4H2,1-3H3,(H,13,18)
InChIKeyMXYHNGGOLXIOOI-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.87
Rot. Bonds5

About tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831615) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831615
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Nametert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1nc(C=O)cs1
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-4-8(16)9(17)10-14-7(5-15)6-20-10/h5-6,8-9,16-17H,4H2,1-3H3,(H,13,18)
InChIKeyMXYHNGGOLXIOOI-UHFFFAOYSA-N
XLogP0.87
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170831544
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170832200
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
methyl 3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropanoate
CID 171863576
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
CID 171884906
tert-butyl N-[4-(6-formyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884624
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833337
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate (CID 170831615) is tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1nc(C=O)cs1.
What is the InChIKey of tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is MXYHNGGOLXIOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-4-8(16)9(17)10-14-7(5-15)6-20-10/h5-6,8-9,16-17H,4H2,1-3H3,(H,13,18).
What are the key properties of tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 302.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).