ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate

C12H18N2O4S2 — CID 116698275

IUPACethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC(C)CCS(C)=O)cs1
InChIInChI=1S/C12H18N2O4S2/c1-4-18-12(16)11-14-9(7-19-11)10(15)13-8(2)5-6-20(3)17/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeySPCUMNJHKCUHBS-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.21
Rot. Bonds7

About ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate

ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate (PubChem CID 116698275) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
PubChem CID116698275
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NC(C)CCS(C)=O)cs1
InChIInChI=1S/C12H18N2O4S2/c1-4-18-12(16)11-14-9(7-19-11)10(15)13-8(2)5-6-20(3)17/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeySPCUMNJHKCUHBS-UHFFFAOYSA-N
XLogP1.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(1-methoxypentan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698071
ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106232865
ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106283542
ethyl 4-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106216641
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethyl 4-[1-(1H-imidazol-2-yl)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116698286
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-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate (CID 116698275) is ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NC(C)CCS(C)=O)cs1.
What is the InChIKey of ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The InChIKey is SPCUMNJHKCUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-4-18-12(16)11-14-9(7-19-11)10(15)13-8(2)5-6-20(3)17/h7-8H,4-6H2,1-3H3,(H,13,15).
What are the key properties of ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116698275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).