4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde

C8H12N2O3S — CID 171857464

IUPAC4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde
SMILESCNCC(O)C(O)c1csc(C=O)n1
InChIInChI=1S/C8H12N2O3S/c1-9-2-6(12)8(13)5-4-14-7(3-11)10-5/h3-4,6,8-9,12-13H,2H2,1H3
InChIKeyKIHSPDDLVFGXCL-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.43
Rot. Bonds5

About 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde

4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde (PubChem CID 171857464) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde
PubChem CID171857464
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde
SMILESCNCC(O)C(O)c1csc(C=O)n1
InChIInChI=1S/C8H12N2O3S/c1-9-2-6(12)8(13)5-4-14-7(3-11)10-5/h3-4,6,8-9,12-13H,2H2,1H3
InChIKeyKIHSPDDLVFGXCL-UHFFFAOYSA-N
XLogP-0.43
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171859277
4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate
CID 170829819
N,N-diethyl-2-formyl-1,3-thiazole-4-carboxamide
CID 121307722
3-(methylamino)-1-[2-(methylamino)pyrimidin-5-yl]propane-1,2-diol
CID 171857762
3-(methylamino)-1-thiophen-3-ylpropane-1,2-diol
CID 171857359
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858752
3-(methylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]propane-1,2-diol
CID 171858349
4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
CID 171858811
4-propanoyl-1,3-thiazole-2-carbaldehyde
CID 155030529
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde (CID 171857464) is 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde is CNCC(O)C(O)c1csc(C=O)n1.
What is the InChIKey of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde?
The InChIKey is KIHSPDDLVFGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-9-2-6(12)8(13)5-4-14-7(3-11)10-5/h3-4,6,8-9,12-13H,2H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde?
4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde has a molecular weight of 216.26 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 171857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).