2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H18N4O4S — CID 63630038

IUPAC2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)CN(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-4-13-8(17)6-16(3)12(20)14-5-9-15-7(2)10(21-9)11(18)19/h4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)
InChIKeyGTENGCKFPKGIEU-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.43
Rot. Bonds6

About 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63630038) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63630038
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)CN(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-4-13-8(17)6-16(3)12(20)14-5-9-15-7(2)10(21-9)11(18)19/h4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)
InChIKeyGTENGCKFPKGIEU-UHFFFAOYSA-N
XLogP0.43
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63630038) is 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCNC(=O)CN(C)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GTENGCKFPKGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-4-13-8(17)6-16(3)12(20)14-5-9-15-7(2)10(21-9)11(18)19/h4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19).
What are the key properties of 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).