2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H19N3O4S — CID 63627993

IUPAC2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCN(CCO)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-3-4-15(5-6-16)12(19)13-7-9-14-8(2)10(20-9)11(17)18/h16H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyXBIKFFVRDUGLDC-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.06
Rot. Bonds7

About 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63627993) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63627993
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCN(CCO)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-3-4-15(5-6-16)12(19)13-7-9-14-8(2)10(20-9)11(17)18/h16H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyXBIKFFVRDUGLDC-UHFFFAOYSA-N
XLogP1.06
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63627993) is 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCN(CCO)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XBIKFFVRDUGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-4-15(5-6-16)12(19)13-7-9-14-8(2)10(20-9)11(17)18/h16H,3-7H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63627993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).