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

C12H17ClN2O3S — CID 103894556

IUPACmethyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCCCC2CO)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-8-5-3-2-4-7(8)6-16/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyHCDCMLMGNZOXDO-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.55
Rot. Bonds4

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

methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 103894556) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID103894556
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCCCC2CO)nc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-8-5-3-2-4-7(8)6-16/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyHCDCMLMGNZOXDO-UHFFFAOYSA-N
XLogP2.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[(2-methylsulfanylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 103704048
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate
CID 133364786
methyl 4-chloro-2-[(2-cyclopropyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 113341175
methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 80602834
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329
methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 133320343
methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 65470334
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 61372601

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate (CID 103894556) is methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCCCC2CO)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is HCDCMLMGNZOXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-18-11(17)9-10(13)15-12(19-9)14-8-5-3-2-4-7(8)6-16/h7-8,16H,2-6H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 304.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103894556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).