ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate

C13H14N2O3S2 — CID 116697952

IUPACethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCc2ccc(C)s2)cs1
InChIInChI=1S/C13H14N2O3S2/c1-3-18-13(17)12-15-10(7-19-12)11(16)14-6-9-5-4-8(2)20-9/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyJBXDBGCNUXIZLI-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.62
Rot. Bonds5

About ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697952) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697952
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Nameethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCc2ccc(C)s2)cs1
InChIInChI=1S/C13H14N2O3S2/c1-3-18-13(17)12-15-10(7-19-12)11(16)14-6-9-5-4-8(2)20-9/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyJBXDBGCNUXIZLI-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-methylfuran-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697972
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[2-(ethylsulfamoyl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106341808
ethyl 4-[(4-methyl-1,3-oxazol-2-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698293
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697639
ethyl 4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697573
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
ethyl 4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697992
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate (CID 116697952) is ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NCc2ccc(C)s2)cs1.
What is the InChIKey of ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is JBXDBGCNUXIZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-18-13(17)12-15-10(7-19-12)11(16)14-6-9-5-4-8(2)20-9/h4-5,7H,3,6H2,1-2H3,(H,14,16).
What are the key properties of ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).