methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate

C9H13ClN2O5S — CID 107854329

IUPACmethyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(CO)(CO)CO)nc1Cl
InChIInChI=1S/C9H13ClN2O5S/c1-17-7(16)5-6(10)11-8(18-5)12-9(2-13,3-14)4-15/h13-15H,2-4H2,1H3,(H,11,12)
InChIKeyCQEVGGNPTMHMBJ-UHFFFAOYSA-N
MW296.73 g/mol
LogP-0.29
Rot. Bonds6

About methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 107854329) has the molecular formula C9H13ClN2O5S and a molecular weight of 296.73 g/mol. Its IUPAC name is methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID107854329
Molecular FormulaC9H13ClN2O5S
Molecular Weight296.73 g/mol
Exact Mass296.02
IUPAC Namemethyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(CO)(CO)CO)nc1Cl
InChIInChI=1S/C9H13ClN2O5S/c1-17-7(16)5-6(10)11-8(18-5)12-9(2-13,3-14)4-15/h13-15H,2-4H2,1H3,(H,11,12)
InChIKeyCQEVGGNPTMHMBJ-UHFFFAOYSA-N
XLogP-0.29
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 103894556
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
methyl 4-chloro-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 133429450

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 107854329) is methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(CO)(CO)CO)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CQEVGGNPTMHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O5S/c1-17-7(16)5-6(10)11-8(18-5)12-9(2-13,3-14)4-15/h13-15H,2-4H2,1H3,(H,11,12).
What are the key properties of methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 296.73 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 107854329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).