methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate

C10H9ClN2O3S — CID 115620876

IUPACmethyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccoc2)nc1Cl
InChIInChI=1S/C10H9ClN2O3S/c1-15-9(14)7-8(11)13-10(17-7)12-4-6-2-3-16-5-6/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyCGJYGUWEUJKKOC-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115620876) has the molecular formula C10H9ClN2O3S and a molecular weight of 272.71 g/mol. Its IUPAC name is methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
PubChem CID115620876
Molecular FormulaC10H9ClN2O3S
Molecular Weight272.71 g/mol
Exact Mass272.00
IUPAC Namemethyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccoc2)nc1Cl
InChIInChI=1S/C10H9ClN2O3S/c1-15-9(14)7-8(11)13-10(17-7)12-4-6-2-3-16-5-6/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyCGJYGUWEUJKKOC-UHFFFAOYSA-N
XLogP2.79
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370694
methyl 4-chloro-2-[[4-(cyclopropylcarbamoyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 47485169
methyl 4-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133331356
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133406034
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
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-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate (CID 115620876) is methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccoc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is CGJYGUWEUJKKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3S/c1-15-9(14)7-8(11)13-10(17-7)12-4-6-2-3-16-5-6/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 272.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115620876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).