2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O5S — CID 66373755

IUPAC2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)CCN(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O5S/c1-15(6-4-10(16)20-2)12(19)13-5-3-9-14-8(7-21-9)11(17)18/h7H,3-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyPSHRCGBCEHSAJH-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds7

About 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373755) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373755
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)CCN(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O5S/c1-15(6-4-10(16)20-2)12(19)13-5-3-9-14-8(7-21-9)11(17)18/h7H,3-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyPSHRCGBCEHSAJH-UHFFFAOYSA-N
XLogP0.59
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373206
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[methyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 63240803
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374854
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373755) is 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is COC(=O)CCN(C)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PSHRCGBCEHSAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-15(6-4-10(16)20-2)12(19)13-5-3-9-14-8(7-21-9)11(17)18/h7H,3-6H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).