methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate

C13H15ClN2O3S — CID 47370458

IUPACmethyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)CCc2ccco2)nc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-8(5-6-9-4-3-7-19-9)15-13-16-11(14)10(20-13)12(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyIPFIPHXHZVOGKF-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.61
Rot. Bonds6

About methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate (PubChem CID 47370458) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate
PubChem CID47370458
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)CCc2ccco2)nc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-8(5-6-9-4-3-7-19-9)15-13-16-11(14)10(20-13)12(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyIPFIPHXHZVOGKF-UHFFFAOYSA-N
XLogP3.61
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate (CID 47370458) is methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)CCc2ccco2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is IPFIPHXHZVOGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-8(5-6-9-4-3-7-19-9)15-13-16-11(14)10(20-13)12(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(furan-2-yl)butan-2-ylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47370458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).