4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

C7H12N2O3S — CID 106380922

IUPAC4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC[C@H](O)CO)cs1
InChIInChI=1S/C7H12N2O3S/c10-3-6(11)2-8-1-5-4-13-7(12)9-5/h4,6,8,10-11H,1-3H2,(H,9,12)/t6-/m0/s1
InChIKeyDQELRDKHXKLFMG-LURJTMIESA-N
MW204.25 g/mol
LogP-1.12
Rot. Bonds5

About 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380922) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380922
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC[C@H](O)CO)cs1
InChIInChI=1S/C7H12N2O3S/c10-3-6(11)2-8-1-5-4-13-7(12)9-5/h4,6,8,10-11H,1-3H2,(H,9,12)/t6-/m0/s1
InChIKeyDQELRDKHXKLFMG-LURJTMIESA-N
XLogP-1.12
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106381101
4-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380956
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380938
4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380821
4-[[(2-hydroxy-2-naphthalen-2-ylethyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380825
4-[[[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380965
4-[[(2-amino-3-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381832
3-(1H-pyrrol-2-ylmethylamino)propane-1,2-diol
CID 66177182
4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381822
4-[(1,3-thiazol-4-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380405
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106380922) is 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNC[C@H](O)CO)cs1.
What is the InChIKey of 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is DQELRDKHXKLFMG-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2O3S/c10-3-6(11)2-8-1-5-4-13-7(12)9-5/h4,6,8,10-11H,1-3H2,(H,9,12)/t6-/m0/s1.
What are the key properties of 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 204.25 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).