methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate

C13H17ClN2O3S — CID 133364786

IUPACmethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCCC3OCCC23)nc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-18-12(17)10-11(14)16-13(20-10)15-8-3-2-4-9-7(8)5-6-19-9/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyJVYGIAZLLFGUJB-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.95
Rot. Bonds3

About methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133364786) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133364786
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCCC3OCCC23)nc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-18-12(17)10-11(14)16-13(20-10)15-8-3-2-4-9-7(8)5-6-19-9/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyJVYGIAZLLFGUJB-UHFFFAOYSA-N
XLogP2.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-[(2-cyclopropyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 113341175
methyl 4-chloro-2-[(2-methylsulfanylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 103704048
methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 103894556
methyl 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 80602834
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
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-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 113336621
methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 133439494
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate (CID 133364786) is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCCC3OCCC23)nc1Cl.
What is the InChIKey of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is JVYGIAZLLFGUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-18-12(17)10-11(14)16-13(20-10)15-8-3-2-4-9-7(8)5-6-19-9/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 316.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133364786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).