(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C14H14N2O5S — CID 31114589

IUPAC(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2occc2C(=O)OC)cs1
InChIInChI=1S/C14H14N2O5S/c1-3-5-15-14-16-10(8-22-14)13(18)21-7-11-9(4-6-20-11)12(17)19-2/h3-4,6,8H,1,5,7H2,2H3,(H,15,16)
InChIKeyXOOAHMKNNRDRTH-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.48
Rot. Bonds7

About (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 31114589) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID31114589
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2occc2C(=O)OC)cs1
InChIInChI=1S/C14H14N2O5S/c1-3-5-15-14-16-10(8-22-14)13(18)21-7-11-9(4-6-20-11)12(17)19-2/h3-4,6,8H,1,5,7H2,2H3,(H,15,16)
InChIKeyXOOAHMKNNRDRTH-UHFFFAOYSA-N
XLogP2.48
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-methoxycarbonylfuran-2-yl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 31583711
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7887090
(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16571626
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519501
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7630764
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7593922
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27270226

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 31114589) is (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2occc2C(=O)OC)cs1.
What is the InChIKey of (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is XOOAHMKNNRDRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-3-5-15-14-16-10(8-22-14)13(18)21-7-11-9(4-6-20-11)12(17)19-2/h3-4,6,8H,1,5,7H2,2H3,(H,15,16).
What are the key properties of (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 31114589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).