2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C12H19N3O5S — CID 66380743

IUPAC2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCN(CCOC)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O5S/c1-19-5-3-15(4-6-20-2)12(18)13-7-10-14-9(8-21-10)11(16)17/h8H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyDLLDDUCVQFCNES-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.65
Rot. Bonds9

About 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380743) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380743
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCN(CCOC)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O5S/c1-19-5-3-15(4-6-20-2)12(18)13-7-10-14-9(8-21-10)11(16)17/h8H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyDLLDDUCVQFCNES-UHFFFAOYSA-N
XLogP0.65
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131
2-[bis(2-methoxyethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696799
2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378783
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527049
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244941
2-[2-hydroxyethyl(2-methoxyethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697449
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380743) is 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is COCCN(CCOC)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DLLDDUCVQFCNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-19-5-3-15(4-6-20-2)12(18)13-7-10-14-9(8-21-10)11(16)17/h8H,3-7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).