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

C12H16N2O5S2 — CID 116698164

IUPACethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCC2CCCS2(=O)=O)cs1
InChIInChI=1S/C12H16N2O5S2/c1-2-19-12(16)11-14-9(7-20-11)10(15)13-6-8-4-3-5-21(8,17)18/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyQIAFVZNZABNQHF-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.63
Rot. Bonds5

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

ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116698164) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116698164
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Nameethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCC2CCCS2(=O)=O)cs1
InChIInChI=1S/C12H16N2O5S2/c1-2-19-12(16)11-14-9(7-20-11)10(15)13-6-8-4-3-5-21(8,17)18/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyQIAFVZNZABNQHF-UHFFFAOYSA-N
XLogP0.63
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(oxan-3-ylmethylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697927
ethyl 4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697992
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[(4-ethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697832
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[(5-methylfuran-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697972
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697639
N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-5-sulfamoylthiophene-3-carboxamide
CID 81041961
ethyl 4-[(3,4-dimethylcyclohexyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate (CID 116698164) is ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NCC2CCCS2(=O)=O)cs1.
What is the InChIKey of ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is QIAFVZNZABNQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-2-19-12(16)11-14-9(7-20-11)10(15)13-6-8-4-3-5-21(8,17)18/h7-8H,2-6H2,1H3,(H,13,15).
What are the key properties of ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116698164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).